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Compound Detail

CHEMBL4064183

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CC(c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064183
Phase Preclinical
Structure Type MOL
InChI Key SDYMEEKGQIDXRF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
2.64
ALogP
11
HBA
1
HBD
125.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N10O
MW 466.51
Aromatic Rings 6
Heavy Atoms 35
NP-Likeness -1.70

Activity Summary

IC50 3 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1993
CHEMBL1075527
 IC50 9.7 9.7 0.2 1
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 9.3 9.3 0.5 1
SNU-5
CHEMBL614934
 IC50 8.74 8.74 1.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1993 IC50 = 0.2 nM 9.7 Growth inhibition of human NCI-H1993 cells after 72 hrs by CCK-8 assay 28411455
Hepatocyte growth factor receptor IC50 = 0.5 nM 9.3 Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substr... 28411455
SNU-5 IC50 = 1.8 nM 8.74 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 2C9 2
28411455 10.1016/j.ejmech.2017.03.085 Cytochrome P450 2C19 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 3A4 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