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Compound Detail

CHEMBL4531109

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O=C1Nc2ccccc2N/C1=C\C(=O)c1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4531109
Phase Preclinical
Structure Type MOL
InChI Key ZMFVICCTJZQVDM-PDGQHHTCSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
3.97
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14N2O2
MW 314.34
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.41

Activity Summary

IC50 12 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 IC50 6.8 6.8 160.0 2
Unchecked
CHEMBL612545
 IC50 6.8 6.8 160.0 1
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 6.6 6.6 250.0 3
Epidermal growth factor receptor
CHEMBL203
 IC50 6.43 5.89 370.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 160.0 nM 6.8 Inhibition of recombinant human DDR1 V833L mutant (492 to end residues) using KK... 31268308
Epithelial discoidin domain-containing receptor 1 IC50 = 160.0 nM 6.8 Inhibition of human DDR1 using KKKSPGEYVNIEFG as substrate after 40 mins by [gam... 32603981
Epithelial discoidin domain-containing receptor 1 IC50 = 160.0 nM 6.8 Inhibition of DDR1 (unknown origin) 34998058
Mitogen-activated protein kinase 10 IC50 = 250.0 nM 6.6 Inhibition of recombinant human full-length JNK3 using ATF2 as substrate measure... 31268308
Mitogen-activated protein kinase 10 IC50 = 250.0 nM 6.6 Inhibition of human JNK3 after 40 mins by [gamma-33ATP] radiometric assay relati... 32603981
Mitogen-activated protein kinase 10 IC50 = 250.0 nM 6.6 Inhibition of JNK3 (unknown origin) 34998058
Epidermal growth factor receptor IC50 = 370.0 nM 6.43 Inhibition of recombinant human EGFR T790M/L858R double mutant (696 to end resid... 31268308
Epidermal growth factor receptor IC50 = 370.0 nM 6.43 Inhibition of human EGFR L858R/T790M mutant GGMEDIYFEFMGGKKK as substrate measur... 32603981
Epidermal growth factor receptor IC50 = 370.0 nM 6.43 Inhibition of EGFR L858R/T790M mutant (unknown origin) 34998058
Epidermal growth factor receptor IC50 = 4500.0 nM 5.35 Inhibition of human EGFR L858R mutant (696 to end residues) using poly (Glu, Tyr... 31268308
Epidermal growth factor receptor IC50 = 4500.0 nM 5.35 Inhibition of human EGFR L858R using poly[Glu:Tyr] (4:1) as substrate measured a... 32603981
Epidermal growth factor receptor IC50 = 4500.0 nM 5.35 Inhibition of EGFR L858R mutant (unknown origin) 34998058

Literature References

PubMed DOI Target Context # Activities
31268308 10.1021/acs.jmedchem.9b00537 Unchecked 6
32603981 10.1016/j.ejmech.2020.112445 Mitogen-activated protein kinase 8 4
32603981 10.1016/j.ejmech.2020.112445 Mitogen-activated protein kinase 9 4
31268308 10.1021/acs.jmedchem.9b00537 Mitogen-activated protein kinase 8 2
31268308 10.1021/acs.jmedchem.9b00537 Mitogen-activated protein kinase 9 2
31268308 10.1021/acs.jmedchem.9b00537 SH-SY5Y 2
31268308 10.1021/acs.jmedchem.9b00537 Epidermal growth factor receptor 2
32603981 10.1016/j.ejmech.2020.112445 Mitogen-activated protein kinase 10 2
31268308 10.1021/acs.jmedchem.9b00537 Mitogen-activated protein kinase 10 2
34998058 10.1016/j.ejmech.2021.114085 Unchecked 2
32603981 10.1016/j.ejmech.2020.112445 Epidermal growth factor receptor 2
34998058 10.1016/j.ejmech.2021.114085 Epidermal growth factor receptor 2
34998058 10.1016/j.ejmech.2021.114085 Epithelial discoidin domain-containing receptor 1 1
34998058 10.1016/j.ejmech.2021.114085 Mitogen-activated protein kinase 9 1
34998058 10.1016/j.ejmech.2021.114085 Mitogen-activated protein kinase 8 1
34998058 10.1016/j.ejmech.2021.114085 Mitogen-activated protein kinase 10 1
32603981 10.1016/j.ejmech.2020.112445 Epithelial discoidin domain-containing receptor 1 1
32603981 10.1016/j.ejmech.2020.112445 Discoidin domain-containing receptor 2 1

Data from ChEMBL 36 via Core Engine