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Compound Detail

CHEMBL327127

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Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327127
Phase Preclinical
Structure Type MOL
InChI Key ZIQFYVPVJZEOFS-UHFFFAOYSA-N
15
Targets
22
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

427.3
MW (Da)
4.54
ALogP
6
HBA
2
HBD
80.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H16Cl2N4O2
MW 427.29
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.78

Activity Summary

IC50 22 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 8.55 8.325 2.8 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.25 7.81 5.7 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 8.22 8.22 6.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.11 8.11 7.7 1
Platelet-derived growth factor receptor
CHEMBL2095189
 IC50 7.35 7.105 45.0 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.21 7.155 61.5 2
Epidermal growth factor receptor
CHEMBL203
 IC50 7.09 7.07 82.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.85 6.85 140.0 1
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 6.68 6.68 210.0 1
Unchecked
CHEMBL612545
 IC50 6.55 6.55 281.0 1
HT-29
CHEMBL384
 IC50 6.28 5.4567 526.0 3
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.2 6.2 636.0 1
HCT-8
CHEMBL613510
 IC50 5.96 5.96 1110.0 1
SW-620
CHEMBL612262
 IC50 5.75 5.75 1800.0 1
Jurkat
CHEMBL397
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ABL1 IC50 = 2.8 nM 8.55 Inhibition of human recombinant Abl 19889540
Proto-oncogene tyrosine-protein kinase Src IC50 = 5.68 nM 8.25 Inhibition of c-Src 10974196
Proto-oncogene tyrosine-protein kinase Src IC50 = 6.0 nM 8.22 Inhibition of avian c-Src tyrosine kinase 9703473
NON-PROTEIN TARGET IC50 = 7.7 nM 8.11 Cytotoxicity against Philadelphia chromosome positive human ALL3 cells by Alamar... 19889540
Tyrosine-protein kinase ABL1 IC50 = 8.0 nM 8.1 Inhibition of Abl (unknown origin) 33539089
Proto-oncogene tyrosine-protein kinase Src IC50 = 43.0 nM 7.37 Inhibition of human recombinant Src 19889540
Platelet-derived growth factor receptor IC50 = 45.0 nM 7.35 Inhibition of human recombinant PDGFR 19889540
Fibroblast growth factor receptor 1 IC50 = 61.5 nM 7.21 Inhibition of bFGFR 10974196
Fibroblast growth factor receptor 1 IC50 = 80.0 nM 7.1 Inhibitory concentration evaluated against fibroblast growth factor receptor 1. 9703473
Epidermal growth factor receptor IC50 = 82.0 nM 7.09 Inhibition of EGFR 10974196
Epidermal growth factor receptor IC50 = 90.0 nM 7.05 Inhibitory concentration was evaluated against epidermal growth factor receptor ... 9703473
Platelet-derived growth factor receptor IC50 = 139.0 nM 6.86 Inhibition of PDGFR 10974196
Mitogen-activated protein kinase 14 IC50 = 140.0 nM 6.85 Inhibition of human recombinant P38alpha 19889540
Platelet-derived growth factor receptor beta IC50 = 210.0 nM 6.68 Inhibitory concentration was evaluated against Platelet-derived growth factor re... 9703473
Unchecked IC50 = 281.0 nM 6.55 Inhibition of human recombinant VEGFR 19889540
HT-29 IC50 = 526.0 nM 6.28 Inhibition of HT-29 cell proliferation 10974196
Mast/stem cell growth factor receptor Kit IC50 = 636.0 nM 6.2 Inhibition of human recombinant C-Kit 19889540
HCT-8 IC50 = 1110.0 nM 5.96 Inhibition of HCT-8 cell proliferation 10974196
SW-620 IC50 = 1800.0 nM 5.75 Inhibition of SW-620 cell proliferation 10974196
Jurkat IC50 = 2100.0 nM 5.68 Cytotoxicity against Philadelphia chromosome negative human Jurkat cells by Alam... 19889540

Literature References

PubMed DOI Target Context # Activities
19889540 10.1016/j.bmcl.2009.10.085 Unchecked 6
19889540 10.1016/j.bmcl.2009.10.085 NON-PROTEIN TARGET 5
10974196 10.1016/s0006-2952(00)00405-6 HCT-8 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 SW-620 2
33539089 10.1021/acs.jmedchem.0c01467 Macrophage 1
9703473 10.1021/jm9802259 Platelet-derived growth factor receptor beta 1
19889540 10.1016/j.bmcl.2009.10.085 Platelet-derived growth factor receptor 1
19889540 10.1016/j.bmcl.2009.10.085 Proto-oncogene tyrosine-protein kinase Src 1
19889540 10.1016/j.bmcl.2009.10.085 Mast/stem cell growth factor receptor Kit 1
19889540 10.1016/j.bmcl.2009.10.085 K562 1
19889540 10.1016/j.bmcl.2009.10.085 MEG-01 1
10974196 10.1016/s0006-2952(00)00405-6 Epidermal 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 Platelet-derived growth factor receptor 1
10974196 10.1016/s0006-2952(00)00405-6 Fibroblast growth factor receptor 1 1
10974196 10.1016/s0006-2952(00)00405-6 Proto-oncogene tyrosine-protein kinase Src 1
9703473 10.1021/jm9802259 Epidermal growth factor receptor 1
9703473 10.1021/jm9802259 Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine