Details of the Drug

General Information of Drug (ID: DMQXYE9)

Drug Name
PD-158780
Synonyms
171179-06-9; PD158780; pd 158780; N4-(3-bromophenyl)-N6-methylpyrido[3,4-d]pyrimidine-4,6-diamine; AC1L1IRV; CHEMBL53753; PD 158780; 4-N-(3-bromophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine; AK160389; 4-(3-bromoanilino)-6-methylaminopyrido[3,4-d]pyrimidine; 4-[(3-bromophenyl)amino]-6-(methylamino)pyrido[3,4-d]pyrimidine; 4-[(3-Bromophenyl)amino]-6-(methylamino)-pyrido[3,4-d]pyridimine; Pyrido[3,4-d]pyrimidine-4,6-diamine, N4-(3-bromophenyl)-N6-methyl-
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) 330.18
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H12BrN5
IUPAC Name
4-N-(3-bromophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
Canonical SMILES
CNC1=NC=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br
InChI
InChI=1S/C14H12BrN5/c1-16-13-6-11-12(7-17-13)18-8-19-14(11)20-10-4-2-3-9(15)5-10/h2-8H,1H3,(H,16,17)(H,18,19,20)
InChIKey
KFHMLBXBRCITHF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4707
ChEBI ID
CHEMBL53753
CAS Number
171179-06-9
TTD ID
D03ATU
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Epidermal growth factor receptor (EGFR) TTGKNB4 EGFR_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cyclin-dependent kinase inhibitor 1B (CDKN1B) OTNY5LLZ CDN1B_HUMAN Gene/Protein Processing [3]
Receptor tyrosine-protein kinase erbB-2 (ERBB2) OTOAUNCK ERBB2_HUMAN Gene/Protein Processing [3]
Receptor tyrosine-protein kinase erbB-3 (ERBB3) OTRSST0A ERBB3_HUMAN Gene/Protein Processing [3]
Receptor tyrosine-protein kinase erbB-4 (ERBB4) OT9L6C41 ERBB4_HUMAN Gene/Protein Processing [3]
Retinoblastoma-associated protein (RB1) OTQJUJMZ RB_HUMAN Post-Translational Modifications [3]
Retinoblastoma-like protein 1 (RBL1) OTDEBFYC RBL1_HUMAN Gene/Protein Processing [3]
Retinoblastoma-like protein 2 (RBL2) OTBQSOE6 RBL2_HUMAN Gene/Protein Processing [3]
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
Epidermal growth factor receptor (EGFR) DTT EGFR 5.84E-05 0.32 0.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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: 6015).
2 Tyrosine kinase inhibitors. 10. Isomeric 4-[(3-bromophenyl)amino]pyrido[d]-pyrimidines are potent ATP binding site inhibitors of the tyrosine kinas... J Med Chem. 1996 Apr 26;39(9):1823-35.
3 G1 cell cycle arrest due to the inhibition of erbB family receptor tyrosine kinases does not require the retinoblastoma protein. Exp Cell Res. 2005 Feb 1;303(1):56-67. doi: 10.1016/j.yexcr.2004.08.040.