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
CHEBI:90695
CAS Number
129-56-6
DrugBank ID
DB01782
TTD ID
D02PVB

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
Apoptosis regulator BAX (BAX) OTAW0V4V BAX_HUMAN Gene/Protein Processing [4]
C-type lectin domain family 4 member K (CD207) OTI9RUDN CLC4K_HUMAN Gene/Protein Processing [5]
Cadherin-1 (CDH1) OTFJMXPM CADH1_HUMAN Gene/Protein Processing [5]
Casein kinase I isoform delta (CSNK1D) OTNF4S77 KC1D_HUMAN Gene/Protein Processing [6]
Caspase-2 (CASP2) OTUDYSPP CASP2_HUMAN Gene/Protein Processing [7]
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Gene/Protein Processing [8]
Caspase-9 (CASP9) OTD4RFFG CASP9_HUMAN Gene/Protein Processing [4]
Cellular tumor antigen p53 (TP53) OTIE1VH3 P53_HUMAN Gene/Protein Processing [9]
Cyclic AMP-responsive element-binding protein 1 (CREB1) OT1MDLA1 CREB1_HUMAN Post-Translational Modifications [10]
Cyclin-dependent kinase 2 (CDK2) OTB5DYYZ CDK2_HUMAN Gene/Protein Processing [6]
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 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.
5 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.
6 The specificities of protein kinase inhibitors: an update. Biochem J. 2003 Apr 1;371(Pt 1):199-204. doi: 10.1042/BJ20021535.
7 Docetaxel-induced apoptosis of human melanoma is mediated by activation of c-Jun NH2-terminal kinase and inhibited by the mitogen-activated protein kinase extracellular signal-regulated kinase 1/2 pathway. Clin Cancer Res. 2007 Feb 15;13(4):1308-14. doi: 10.1158/1078-0432.CCR-06-2216.
8 Anti-apoptotic effects of curcumin on photosensitized human epidermal carcinoma A431 cells. J Cell Biochem. 2004 May 1;92(1):200-12. doi: 10.1002/jcb.20059.
9 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.
10 Upregulation of miR-328 and inhibition of CREB-DNA-binding activity are critical for resveratrol-mediated suppression of matrix metalloproteinase-2 and subsequent metastatic ability in human osteosarcomas. Oncotarget. 2015 Feb 20;6(5):2736-53. doi: 10.18632/oncotarget.3088.