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Compound Detail

CHEMBL188762

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CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188762
Phase Preclinical
Structure Type MOL
InChI Key WUPUZEMRHDROEO-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

371.2
MW (Da)
4.48
ALogP
4
HBA
2
HBD
66.9
PSA (Ų)
0.71
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 C17H15BrN4O
MW 371.24
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.81

Activity Summary

IC50 10 meas. best 10.0
Kd 1 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 10.0 8.67 0.1 5
Unchecked
CHEMBL612545
 IC50 6.44 6.44 360.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 5.19 5.19 6400.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 Kd 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.1 nM 10.0 Inhibition of wild type EGFR by HTRF assay 20222733
Epidermal growth factor receptor IC50 = 0.4 nM 9.4 Inhibition of EGFR Leu858Arg mutant by HTRF assay 20222733
Epidermal growth factor receptor IC50 = 0.43 nM 9.37 Inhibition of EGFR 18316192
Epidermal growth factor receptor IC50 = 2.62 nM 8.58 Inhibition of recombinant EGFR by ELISA 19969465
Unchecked IC50 = 360.0 nM 6.44 Inhibition of drug-resistant EGFR-T790 mutant 18316192
Epidermal growth factor receptor IC50 = 1000.0 nM 6.0 Inhibition of EGFR Leu858Arg and Thr790Met mutant by HTRF assay 20222733
Proto-oncogene tyrosine-protein kinase Src IC50 = 6400.0 nM 5.19 Inhibition of chicken cSrc single mutant expressed in Escherichia coli 18316192
Proto-oncogene tyrosine-protein kinase Src IC50 = 6400.0 nM 5.19 Inhibition of wild type chicken N-terminal His-tagged cSrc expressed in Escheric... 19462975
Proto-oncogene tyrosine-protein kinase Src Kd = 45000.0 nM 4.35 Activity of wild type chicken N-terminal His-tagged cSrc expressed in Escherichi... 19462975

Literature References

PubMed DOI Target Context # Activities
19969465 10.1016/j.bmc.2009.11.035 A-431 8
20222733 10.1021/jm901877j ADMET 8
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
20222733 10.1021/jm901877j Epidermal growth factor receptor 3
23398362 10.1042/bj20121418 Protein kinase C eta type 2
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase ABL2 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek7 2
23398362 10.1042/bj20121418 SRSF protein kinase 3 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase MARK1 2
19462975 10.1021/jm9002928 Proto-oncogene tyrosine-protein kinase Src 2
18316192 10.1016/j.bmc.2008.02.053 Proto-oncogene tyrosine-protein kinase Src 2
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 4 2

Data from ChEMBL 36 via Core Engine