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Compound Detail

CHEMBL4589643

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CC(c1cc2cccnc2cc1F)n1cnc2ncc(-c3ccc(C(N)=O)c(F)c3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4589643
Phase Preclinical
Structure Type MOL
InChI Key GMFSKAXYGCVANE-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

430.4
MW (Da)
4.03
ALogP
6
HBA
1
HBD
99.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16F2N6O
MW 430.42
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.29

Activity Summary

EC50 1 meas. best 8.77
IC50 1 meas. best 7.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 EC50 8.77 8.77 1.7 1
NCI-H1993
CHEMBL1075527
 IC50 7.71 7.71 19.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor EC50 = 1.7 nM 8.77 Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylat... 27448775
NCI-H1993 IC50 = 19.5 nM 7.71 Cytotoxicity against human NCI-H1993 cells assessed as growth inhibition after 7... 27448775

Literature References

PubMed DOI Target Context # Activities
27448775 10.1016/j.bmc.2016.07.019 ADMET 5
27448775 10.1016/j.bmc.2016.07.019 Cytochrome P450 2C9 2
27448775 10.1016/j.bmc.2016.07.019 Hepatocyte growth factor receptor 1
27448775 10.1016/j.bmc.2016.07.019 NCI-H1993 1
27448775 10.1016/j.bmc.2016.07.019 Cytochrome P450 3A4 1
27448775 10.1016/j.bmc.2016.07.019 Cytochrome P450 2D6 1
27448775 10.1016/j.bmc.2016.07.019 Cytochrome P450 1A2 1
27448775 10.1016/j.bmc.2016.07.019 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine