Details of the Drug

General Information of Drug (ID: DMDN12L)

Drug Name
2,6-Dihydroanthra/1,9-Cd/Pyrazol-6-One
Synonyms
Anthra[1,9-cd]pyrazol-6(2H)-one; 129-56-6; 1,9-Pyrazoloanthrone; SP600125; Pyrazolanthrone; Dibenzo[cd,g]indazol-6(2H)-one; Pyrazoleanthrone; SP 600125; Anthra-1,9-pyrazol-6-none; SP-600125; CI 70300; 2H-Dibenzo[cd,g]indazol-6-one; JNK Inhibitor II; SAPK Inhibitor II; NSC 75890; UNII-1TW30Y2766; ANTHRA(1,9-cd)PYRAZOL-6(2H)-ONE; EINECS 204-955-6; 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE; BRN 0746890; CHEMBL7064; MLS002693964; CHEBI:90695; ACPOUJIDANTYHO-UHFFFAOYSA-N; 1TW30Y2766
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) 220.23
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H8N2O
IUPAC Name
14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
Canonical SMILES
C1=CC=C2C(=C1)C3=NNC4=CC=CC(=C43)C2=O
InChI
InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
InChIKey
ACPOUJIDANTYHO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
8515
ChEBI ID
CHEMBL90695
CAS Number
129-56-6
UNII
1TW30Y2766
DrugBank ID
DB01782
TTD ID
D02PVB
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dual specificity protein kinase TTK (MPS1) TTP7EGM TTK_HUMAN Inhibitor [1]
Jun N terminal kinase (JNK) TTR2TXZ MK08_HUMAN ; MK09_HUMAN ; MK10_HUMAN Inhibitor [2]
Stress-activated protein kinase JNK1 (JNK1) TT0K6EO MK08_HUMAN Inhibitor [1]
Stress-activated protein kinase JNK2 (JNK2) TTHS0U8 MK09_HUMAN Inhibitor [3]
Stress-activated protein kinase JNK3 (JNK3) TT056SO MK10_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
C-type lectin domain family 4 member K (CD207) OTI9RUDN CLC4K_HUMAN Gene/Protein Processing [4]
Cadherin-1 (CDH1) OTFJMXPM CADH1_HUMAN Gene/Protein Processing [4]
Casein kinase I isoform delta (CSNK1D) OTNF4S77 KC1D_HUMAN Gene/Protein Processing [5]
Cyclin-dependent kinase inhibitor 1 (CDKN1A) OTQWHCZE CDN1A_HUMAN Gene/Protein Processing [6]
Cytochrome P450 4F11 (CYP4F11) OTHZ2GG2 CP4FB_HUMAN Gene/Protein Processing [7]
FAS-associated death domain protein (FADD) OTV7GFHH FADD_HUMAN Post-Translational Modifications [8]
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Gene/Protein Processing [9]
Krueppel-like factor 6 (KLF6) OTQY9S7F KLF6_HUMAN Gene/Protein Processing [10]
Mitogen-activated protein kinase 9 (MAPK9) OTCEVJ9E MK09_HUMAN Gene/Protein Processing [5]
Myc proto-oncogene protein (MYC) OTPV5LUK MYC_HUMAN Gene/Protein Processing [11]
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
Stress-activated protein kinase JNK1 (JNK1) DTT MAPK8 1.48E-07 1.2 2.27
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 c-Jun N-terminal kinase is required for metalloproteinase expression and joint destruction in inflammatory arthritis. J Clin Invest. 2001 Jul;108(1):73-81.
3 Pharmacological inhibitors of MAPK pathways. Trends Pharmacol Sci. 2002 Jan;23(1):40-5.
4 Implication of the MAPK pathways in the maturation of human dendritic cells induced by nickel and TNF-alpha. Toxicology. 2005 Jan 15;206(2):233-44. doi: 10.1016/j.tox.2004.08.015.
5 The specificities of protein kinase inhibitors: an update. Biochem J. 2003 Apr 1;371(Pt 1):199-204. doi: 10.1042/BJ20021535.
6 Inhibition of c-Jun-N-terminal-kinase sensitizes tumor cells to CD95-induced apoptosis and induces G2/M cell cycle arrest. Cancer Res. 2005 Aug 1;65(15):6780-8. doi: 10.1158/0008-5472.CAN-04-2618.
7 Gene regulation of CYP4F11 in human keratinocyte HaCaT cells. Drug Metab Dispos. 2010 Jan;38(1):100-7. doi: 10.1124/dmd.109.029025.
8 FADD phosphorylation is critical for cell cycle regulation in breast cancer cells. Br J Cancer. 2006 Feb 27;94(4):532-9. doi: 10.1038/sj.bjc.6602955.
9 Dung biomass smoke activates inflammatory signaling pathways in human small airway epithelial cells. Am J Physiol Lung Cell Mol Physiol. 2016 Dec 1;311(6):L1222-L1233. doi: 10.1152/ajplung.00183.2016. Epub 2016 Nov 11.
10 Oxidative stress modulates KLF6Full and its splice variants. Alcohol Clin Exp Res. 2012 Nov;36(11):1851-62. doi: 10.1111/j.1530-0277.2012.01798.x. Epub 2012 Apr 6.
11 Inhibition of AP-1 transcription activator induces myc-dependent apoptosis in HL60 cells. J Cell Biochem. 2004 Apr 1;91(5):973-86. doi: 10.1002/jcb.10768.