Details of the Drug

General Information of Drug (ID: DMVQK4Y)

Drug Name
2-methyl-6-(phenylethynyl)pyridine
Synonyms
2-Methyl-6-(phenylethynyl)pyridine; MPEP; 96206-92-7; 6-Methyl-2-(phenylethynyl)pyridine; 2-methyl-6-(2-phenylethynyl)pyridine; UNII-7VC0YVI27Y; 7VC0YVI27Y; CHEMBL66654; CHEBI:64159; Pyridine, 2-methyl-6-(phenylethynyl)-; Tocris-1212; AC1MHGB1; Lopac-M-5435; Lopac0_000738; MLS006011229; SCHEMBL103061; 2-Picoline, 6-phenylethynyl-; GTPL1426; DTXSID9043982; MolPort-003-958-770; HMS3651F13; 2-Methyl-6-phenylethynyl-pyridine; ZINC2581406; BCP05962; ZX-AN014840; 2-methyl-6-(phenylethynyl)-pyridine; s2809; HY-14609A; 2151AH
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 193.24
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C14H11N
IUPAC Name
2-methyl-6-(2-phenylethynyl)pyridine
Canonical SMILES
CC1=NC(=CC=C1)C#CC2=CC=CC=C2
InChI
InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
InChIKey
NEWKHUASLBMWRE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3025961
ChEBI ID
CHEBI:64159
CAS Number
96206-92-7
TTD ID
D0IO8J

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 1 (mGluR1) TTVBPDM GRM1_HUMAN Inhibitor [2]
Metabotropic glutamate receptor 4 (mGluR4) TTICZ1O GRM4_HUMAN Modulator (allosteric modulator) [3]
Metabotropic glutamate receptor 5 (mGluR5) TTHS256 GRM5_HUMAN Inhibitor [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 1A2 (CYP1A2) OTLLBX48 CP1A2_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Metabotropic glutamate receptor 5 (mGluR5) DTT GRM5 9.81E-07 -0.26 -0.54
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

Experimental Cancer Drug Sensitivity Information

Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Breast Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
MCF-7 CTRP1 6.1427 8.9067 3.9458 6.3046
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Central Nervous System Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
LN-229 CTRP1 6.4321 9.94 3.6459 7.9271
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Endometrium Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
JHUEM-2 CTRP1 6.627 8.4656 4.417 1.7069
Cancer Drug Sensitivity Data Curated from 14 Cell Line(s) in Haematopoietic And Lymphoid Tissue Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
NU-DUL-1 CTRP1 5.9759 7.9423 4.2908 3.919
PL21 CTRP1 5.9897 9.9949 3.3171 11.9073
U-937 CTRP1 6.0354 7.5153 4.5173 2.0276
THP-1 CTRP1 6.158 10.1179 3.3765 10.888
SKM-1 CTRP1 6.3176 7.4246 4.6894 0.5686
GDM-1 CTRP1 6.335 9.5561 3.764 7.2516
OCI-AML-3 CTRP1 6.4525 11.6819 2.8246 14.0648
SU-DHL-5 CTRP1 6.6746 7.8623 4.6708 0.3793
SU-DHL-4 CTRP1 6.8534 8.1792 4.6254 0.4296
EJM CTRP1 6.9294 8.4165 4.5688 0.5911
WSU-DLCL2 CTRP1 7.0055 7.9349 4.7636 0.0603
MOLM-16 CTRP1 7.1315 8.8532 4.4884 0.7677
RPMI-8226 CTRP1 7.2511 8.6298 4.6145 0.2684
NOMO-1 CTRP1 7.3839 16.0137 1.3773 19.7129
⏷ Show the Full List of 14 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 26 Cell Line(s) in Large Intestine Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
SW948 CTRP1 5.6443 8.1397 3.9749 7.5773
SNU-61 CTRP1 5.8707 9.4453 3.4999 10.8368
SNU-81 CTRP1 5.9764 8.862 3.857 7.5276
MDST8 CTRP1 6.1352 7.6674 4.5048 1.9287
HT-29 CTRP1 6.2092 8.7715 4.0512 5.2644
HCT 8 CTRP1 6.2561 7.7528 4.5304 1.5481
COLO 678 CTRP1 6.2631 8.4826 4.216 3.821
SNU-175 CTRP1 6.3687 11.8961 2.6609 15.4612
HT115 CTRP1 6.4095 8.4068 4.3313 2.6483
NCI-H508 CTRP1 6.4646 8.1456 4.47 1.6146
HT-55 CTRP1 6.4715 8.2145 4.4448 1.7646
SNU-C4 CTRP1 6.4942 7.874 4.5925 0.8688
HCT 116 CTRP1 6.52 8.2376 4.4589 1.6019
LS123 CTRP1 6.5235 8.1563 4.4937 1.3846
CW-2 CTRP1 6.5693 9.0659 4.13 3.8027
SW620 CTRP1 6.6961 10.6978 3.4591 8.6581
SNU-C5 CTRP1 6.7872 8.8475 4.3375 1.9676
CL-34 CTRP1 6.8275 8.8508 4.3555 1.7975
LoVo CTRP1 6.8328 10.645 3.5693 7.4592
CL-40 CTRP1 6.8864 8.3793 4.5652 0.6376
SNU-1040 CTRP1 6.91 8.3872 4.5718 0.5932
KM12 CTRP1 6.9221 8.5389 4.5202 0.8039
RKO CTRP1 6.9273 12.0278 2.9815 11.5372
RCM-1 [Human ESC] CTRP1 7.0419 8.9086 4.4298 1.1221
COLO 320 CTRP1 7.397 10.7843 3.8298 4.3178
SW480 CTRP1 7.3994 11.739 3.409 7.2783
⏷ Show the Full List of 26 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Liver Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
Hep-G2 CTRP1 6.6121 8.0901 4.56 0.91
Cancer Drug Sensitivity Data Curated from 33 Cell Line(s) in Lung Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
NCI-H1694 CTRP1 5.3974 7.7084 4.0046 8.1759
HCC1359 CTRP1 5.5408 6.8675 4.5178 3.2056
HCC4006 CTRP1 5.5512 9.6701 3.1496 14.7882
NCI-H3255 CTRP1 5.7915 7.449 4.4052 3.4602
NCI-H2342 CTRP1 5.9267 7.886 4.2865 4.0817
HCC2935 CTRP1 5.935 8.7658 3.875 7.503
NCI-H1105 CTRP1 5.9496 9.916 3.3267 11.9659
HCC2108 CTRP1 6.1224 8.5426 4.1035 5.0662
NCI-H2122 CTRP1 6.2097 9.3923 3.7599 7.64
Sq-1 CTRP1 6.2253 8.507 4.1826 4.1714
SK-LU-1 CTRP1 6.2666 8.384 4.2623 3.4554
CAL-12T CTRP1 6.3463 9.4318 3.8296 6.6922
NCI-H2073 CTRP1 6.3512 11.5421 2.821 14.4152
NCI-H1876 CTRP1 6.3605 8.7482 4.1529 4.088
NCI-H1781 CTRP1 6.441 8.2569 4.4118 2.0316
HCC827 CTRP1 6.4818 9.9106 3.6915 7.4287
NCI-H441 CTRP1 6.4864 8.5159 4.3251 2.5486
HCC1833 CTRP1 6.4912 8.4137 4.3712 2.2213
COR-L23 CTRP1 6.5134 7.9926 4.5545 1.049
NCI-H2110 CTRP1 6.533 11.0202 3.1992 11.0966
NCI-H1755 CTRP1 6.6226 8.3317 4.4693 1.3968
NCI-H596 CTRP1 6.6232 9.6962 3.8778 5.6054
HCC15 CTRP1 6.6322 10.631 3.4495 8.9069
NCI-H2023 CTRP1 6.6426 8.5128 4.4051 1.7579
NCI-H460 CTRP1 6.6469 10.6304 3.4593 8.7917
NCI-H841 CTRP1 6.67 10.3701 3.5958 7.6759
NCI-H2030 CTRP1 6.6827 9.0611 4.1941 3.1087
HCC1195 CTRP1 6.7278 9.8334 3.8773 5.3633
COLO 699 CTRP1 6.7772 10.607 3.5526 7.7286
NCI-H2172 CTRP1 6.8074 10.7872 3.4876 8.1445
T3M-10 CTRP1 6.9172 11.9627 3.0057 11.3946
NCI-H2081 CTRP1 7.4094 9.1753 4.4805 0.6004
NCI-H1836 CTRP1 7.4203 8.9952 4.5489 0.3728
⏷ Show the Full List of 33 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 15 Cell Line(s) in Ovary Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
JHOM-1 CTRP1 5.9996 7.7591 4.3888 3.0791
OVK18 CTRP1 6.3115 10.3407 3.3749 10.421
OV-90 CTRP1 6.3117 9.8206 3.6237 8.4472
TYK-nu CTRP1 6.5129 8.2853 4.4359 1.7583
Caov-3 CTRP1 6.5215 9.147 4.0667 4.3858
OAW42 CTRP1 6.5235 7.8226 4.6247 0.6811
JHOC-5 CTRP1 6.5422 8.982 4.152 3.6957
RMG-I CTRP1 6.61 10.0587 3.7031 6.9987
COV644 CTRP1 6.6141 8.6993 4.3131 2.4045
OV7 CTRP1 6.6512 10.0066 3.7525 6.5091
RMUG-S CTRP1 6.8309 13.2631 2.3233 16.1783
EFO-27 CTRP1 6.9474 10.8822 3.53 7.4683
COV362 CTRP1 6.9646 8.7602 4.4537 1.0817
COV434 CTRP1 7.2322 12.4165 2.9951 10.6116
SNU-840 CTRP1 10.0555 18.8618 1.7426 11.6665
⏷ Show the Full List of 15 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 4 Cell Line(s) in Skin Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
SK-MEL-28 CTRP1 5.6913 6.7958 4.6436 1.7963
SK-MEL-1 CTRP1 6.0993 8.0509 4.3153 3.424
SK-MEL-5 CTRP1 6.2408 8.4631 4.2117 3.9058
A-375 CTRP1 6.6682 8.8062 4.2955 2.4315
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Soft Tissue Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
HT-1080 CTRP1 6.4934 7.9073 4.5792 0.9393

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1426).
2 Carbamoyloximes as novel non-competitive mGlu5 receptor antagonists. Bioorg Med Chem Lett. 2010 Aug 1;20(15):4371-5.
3 Positive allosteric modulation of the human metabotropic glutamate receptor 4 (hmGluR4) by SIB-1893 and MPEP. Br J Pharmacol. 2003 Mar;138(6):1026-30.
4 2-Methyl-6-(phenylethynyl)-pyridine (MPEP), a potent, selective and systemically active mGlu5 receptor antagonist. Neuropharmacology. 1999 Oct;38(10):1493-503.
5 Inhibition of human hepatic CYP isoforms by mGluR5 antagonists. Life Sci. 2004 Jul 9;75(8):947-53.