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Compound Detail

CHEMBL4524262

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CC(c1c(F)cc2ncccc2c1F)n1cnc2ncc(-c3cnc4ccccc4c3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4524262
Phase Preclinical
Structure Type MOL
InChI Key UUQYAYZHKYVLFJ-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
5.48
ALogP
6
HBA
0
HBD
69.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H16F2N6
MW 438.44
Aromatic Rings 6
Heavy Atoms 33
NP-Likeness -1.09

Activity Summary

EC50 1 meas. best 8.89
IC50 1 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 EC50 8.89 8.89 1.3 1
NCI-H1993
CHEMBL1075527
 IC50 7.34 7.34 46.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor EC50 = 1.3 nM 8.89 Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylat... 27448775
NCI-H1993 IC50 = 46.1 nM 7.34 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 2
27448775 10.1016/j.bmc.2016.07.019 Cytochrome P450 2D6 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 2C9 1
27448775 10.1016/j.bmc.2016.07.019 Cytochrome P450 2C19 1
27448775 10.1016/j.bmc.2016.07.019 Cytochrome P450 3A4 1
27448775 10.1016/j.bmc.2016.07.019 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine