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Compound Detail

CHEMBL578006

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CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL578006
Phase Preclinical
Structure Type MOL
InChI Key AFZKXALTXCNQAZ-UHFFFAOYSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

441.3
MW (Da)
5.44
ALogP
6
HBA
1
HBD
69.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18Cl2N4O2
MW 441.32
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.13

Activity Summary

IC50 14 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.79 7.79 16.3 1
SW-620
CHEMBL612262
 IC50 6.44 6.32 360.0 3
NIH3T3
CHEMBL614822
 IC50 6.42 6.42 382.5 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.35 6.35 451.0 1
A-431
CHEMBL614069
 IC50 6.35 6.35 445.0 1
HT-29
CHEMBL384
 IC50 6.24 6.12 579.0 3
HCT-8
CHEMBL613510
 IC50 5.94 5.7767 1150.0 3
Platelet-derived growth factor receptor
CHEMBL2095189
 IC50 5.63 5.63 2340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 16.3 nM 7.79 Inhibition of c-Src 10974196
SW-620 IC50 = 360.0 nM 6.44 Inhibition of SW-620 clonogenic growth in soft agar without pretreatment 10974196
NIH3T3 IC50 = 382.5 nM 6.42 Inhibition of 3H-thymidine incorporation into NIH3T3 cells 10974196
Fibroblast growth factor receptor 1 IC50 = 451.0 nM 6.35 Inhibition of bFGFR 10974196
A-431 IC50 = 445.0 nM 6.35 Inhibition of 3H-thymidine incorporation into A-431 cells 10974196
SW-620 IC50 = 460.0 nM 6.34 Inhibition of SW-620 clonogenic growth in soft agar with pretreatment 10974196
HT-29 IC50 = 579.0 nM 6.24 Inhibition of HT-29 cell proliferation 10974196
SW-620 IC50 = 660.0 nM 6.18 Inhibition of SW-620 cell proliferation 10974196
HT-29 IC50 = 750.0 nM 6.12 Inhibition of HT-29 clonogenic growth in soft agar with pretreatment 10974196
HT-29 IC50 = 1010.0 nM 6.0 Inhibition of HT-29 clonogenic growth in soft agar without pretreatment 10974196
HCT-8 IC50 = 1150.0 nM 5.94 Inhibition of HCT-8 cell proliferation 10974196
HCT-8 IC50 = 1260.0 nM 5.9 Inhibition of HCT-8 clonogenic growth in soft agar without pretreatment 10974196
Platelet-derived growth factor receptor IC50 = 2340.0 nM 5.63 Inhibition of PDGFR 10974196
HCT-8 IC50 = 3220.0 nM 5.49 Inhibition of HCT-8 clonogenic growth in soft agar with pretreatment 10974196

Literature References

PubMed DOI Target Context # Activities
10974196 10.1016/s0006-2952(00)00405-6 HCT-8 3
10974196 10.1016/s0006-2952(00)00405-6 SW-620 3
10974196 10.1016/s0006-2952(00)00405-6 HT-29 3
10974196 10.1016/s0006-2952(00)00405-6 Unchecked 2
10974196 10.1016/s0006-2952(00)00405-6 Proto-oncogene tyrosine-protein kinase Src 1
10974196 10.1016/s0006-2952(00)00405-6 Fibroblast growth factor receptor 1 1
10974196 10.1016/s0006-2952(00)00405-6 Platelet-derived growth factor receptor 1
10974196 10.1016/s0006-2952(00)00405-6 Tyrosine-protein kinase Lck 1
10974196 10.1016/s0006-2952(00)00405-6 A-431 1
10974196 10.1016/s0006-2952(00)00405-6 NIH3T3 1

Data from ChEMBL 36 via Core Engine