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Compound Detail

CHEMBL2170816

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Cn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170816
Phase Preclinical
Structure Type MOL
InChI Key NEXCQDVISDLHJA-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
5
PK Parameters
10
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
2.22
ALogP
8
HBA
0
HBD
87.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N8
MW 342.37
Aromatic Rings 5
Heavy Atoms 26
NP-Likeness -2.21

Activity Summary

IC50 4 meas. best 9.0
Ki 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 9.0 8.63 1.0 4
Hepatocyte growth factor receptor
CHEMBL3717
 Ki 8.22 8.22 6.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 9.7 mL.min-1.kg-1 Rattus norvegicus
CL 5.95 mL.min-1.g-1 Homo sapiens
CL 5.95 mL.min-1.g-1 Homo sapiens
F 76.0 % Rattus norvegicus
T1/2 1.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 1.0 nM 9.0 Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition... 22924734
Hepatocyte growth factor receptor IC50 = 1.0 nM 9.0 Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA 23944843
Hepatocyte growth factor receptor IC50 = 5.0 nM 8.3 Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated ... 25148209
Hepatocyte growth factor receptor IC50 = 6.0 nM 8.22 Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELIS... 25148209
Hepatocyte growth factor receptor Ki = 6.0 nM 8.22 Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to... 22924734
Hepatocyte growth factor receptor Ki = 6.0 nM 8.22 Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) usin... 23944843

Literature References

PubMed DOI Target Context # Activities
22924734 10.1021/jm300967g Rattus norvegicus 4
22924734 10.1021/jm300967g No relevant target 2
22924734 10.1021/jm300967g Hepatocyte growth factor receptor 2
23944843 10.1021/jm400926x Hepatocyte growth factor receptor 2
25148209 10.1021/jm500510f Hepatocyte growth factor receptor 2
22924734 10.1021/jm300967g Caco-2 1
22924734 10.1021/jm300967g Hepatocyte 1
22924734 10.1021/jm300967g Liver microsomes 1
23944843 10.1021/jm400926x No relevant target 1
23944843 10.1021/jm400926x Liver microsomes 1

Data from ChEMBL 36 via Core Engine