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Compound Detail

CHEMBL4083235

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CC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)n1nnc2ncc(-c3cnn(C)c3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083235
Phase Preclinical
Structure Type MOL
InChI Key CAEJVMUOLGBSAR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
3.32
ALogP
10
HBA
0
HBD
105.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19FN10
MW 454.47
Aromatic Rings 6
Heavy Atoms 34
NP-Likeness -1.55

Activity Summary

IC50 3 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 9.15 9.15 0.7 1
NCI-H1993
CHEMBL1075527
 IC50 9.05 9.05 0.9 1
SNU-5
CHEMBL614934
 IC50 8.77 8.77 1.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 0.7 nM 9.15 Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substr... 28411455
NCI-H1993 IC50 = 0.9 nM 9.05 Growth inhibition of human NCI-H1993 cells after 72 hrs by CCK-8 assay 28411455
SNU-5 IC50 = 1.7 nM 8.77 Growth inhibition of human SNU5 cells after 72 hrs by CCK-8 assay 28411455

Literature References

PubMed DOI Target Context # Activities
28411455 10.1016/j.ejmech.2017.03.085 Liver 6
28411455 10.1016/j.ejmech.2017.03.085 Cytochrome P450 3A4 2
28411455 10.1016/j.ejmech.2017.03.085 Hepatocyte growth factor receptor 1
28411455 10.1016/j.ejmech.2017.03.085 NCI-H1993 1
28411455 10.1016/j.ejmech.2017.03.085 SNU-5 1
28411455 10.1016/j.ejmech.2017.03.085 Cytochrome P450 2C9 1
28411455 10.1016/j.ejmech.2017.03.085 Cytochrome P450 2C19 1
28411455 10.1016/j.ejmech.2017.03.085 Cytochrome P450 2D6 1
28411455 10.1016/j.ejmech.2017.03.085 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine