Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4581168

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@H](c1cc2cccnc2cc1F)n1cnc2ncc(-c3cnn(C)c3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4581168
Phase Preclinical
Structure Type MOL
InChI Key SXWUXXWVCWEUTA-GFCCVEGCSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
3.52
ALogP
7
HBA
0
HBD
74.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16FN7
MW 373.40
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -1.74

Activity Summary

EC50 1 meas. best 8.71
IC50 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 EC50 8.71 8.71 1.9 1
NCI-H1993
CHEMBL1075527
 IC50 6.62 6.62 239.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor EC50 = 1.94 nM 8.71 Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylat... 27448775
NCI-H1993 IC50 = 239.4 nM 6.62 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 3A4 2
27448775 10.1016/j.bmc.2016.07.019 Cytochrome P450 2D6 2
27448775 10.1016/j.bmc.2016.07.019 Cytochrome P450 2C9 2
27448775 10.1016/j.bmc.2016.07.019 Cytochrome P450 1A2 2
27448775 10.1016/j.bmc.2016.07.019 Cytochrome P450 2C19 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

Data from ChEMBL 36 via Core Engine