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Compound Detail

CHEMBL285063

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

Basic Information

ChEMBL ID CHEMBL285063
Phase Preclinical
Structure Type MOL
InChI Key HTUBKQUPEREOGA-UHFFFAOYSA-N
16
Targets
54
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

369.2
MW (Da)
4.26
ALogP
4
HBA
2
HBD
66.9
PSA (Ų)
0.67
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 C17H13BrN4O
MW 369.22
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.41

Activity Summary

IC50 54 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 10.1 8.1735 0.1 23
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 9.0 7.5867 1.0 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 9.0 6.985 1.0 4
Unchecked
CHEMBL612545
 IC50 9.0 8.2267 1.0 3
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 8.24 7.76 5.7 4
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 7.92 7.92 12.0 1
SK-BR-3
CHEMBL613834
 IC50 7.82 7.82 15.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.14 7.14 73.0 1
A-431
CHEMBL614069
 IC50 7.02 6.1467 95.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.7 6.7 200.0 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 6.52 6.3233 303.0 3
NCI-H1975
CHEMBL614348
 IC50 6.36 6.285 440.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.5 5.5 3140.0 1
SW-620
CHEMBL612262
 IC50 5.38 5.23 4133.0 2
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 5.26 5.26 5470.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 5.23 5.23 5830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.08 nM 10.1 Inhibition of EGFR 18316192
Epidermal growth factor receptor IC50 = 0.7 nM 9.15 Irreversible inhibition of EGFR 22621397
Epidermal growth factor receptor IC50 = 0.7 nM 9.15 Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isol... 10346932
Epidermal growth factor receptor IC50 = 0.7 nM 9.15 Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer b... 10753475
Epidermal growth factor receptor IC50 = 0.7 nM 9.15 Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer b... 11462982
Unchecked IC50 = 1.0 nM 9.0 Inhibition of c-src T338G/S345C double mutant by radioactive phosphotransfer ass... 17334377
Tyrosine-protein kinase Fyn IC50 = 1.0 nM 9.0 Inhibition of Fyn T342G/S349C double mutant expressed in Escherichia coli C43 by... 17334377
Proto-oncogene tyrosine-protein kinase Src IC50 = 1.0 nM 9.0 Inhibition of chicken c-Src T338G mutant 22621397
Epidermal growth factor receptor IC50 = 1.1 nM 8.96 Inhibition of EGFR Leu858Arg mutant by HTRF assay 20222733
Unchecked IC50 = 1.2 nM 8.92 Inhibition of drug-resistant EGFR-T790 mutant 18316192
Epidermal growth factor receptor IC50 = 1.69 nM 8.77 Inhibition of human recombinant EGFR expressed in insect cells by time-resolved ... 20151670
Epidermal growth factor receptor IC50 = 2.0 nM 8.7 Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth fact... 12502359
Epidermal growth factor receptor IC50 = 2.0 nM 8.7 Inhibition of epidermal growth factor receptor using enzyme assay 11495584
Epidermal growth factor receptor IC50 = 2.0 nM 8.7 Inhibition of human recombinant EGFR 19170633
Epidermal growth factor receptor IC50 = 2.7 nM 8.57 Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells de... 10753475
Epidermal growth factor receptor IC50 = 2.7 nM 8.57 Inhibition of autophosphorylation of EGFR in A431 cells 11462982
Epidermal growth factor receptor IC50 = 3.94 nM 8.4 Inhibition of wild type EGFR autophosphorylation in human A549 cells incubated f... 23988354
Epidermal growth factor receptor IC50 = 4.3 nM 8.37 Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor rece... 10346932
Receptor tyrosine-protein kinase erbB-2 IC50 = 5.7 nM 8.24 Inhibition of autophosphorylation of ERBB2 receptor kinase in MDA-MB 453 cells 10753475
Receptor tyrosine-protein kinase erbB-2 IC50 = 5.7 nM 8.24 Inhibition of heregulin-stimulated autophosphorylation of ERBB2 receptor kinase ... 10346932

Literature References

PubMed DOI Target Context # Activities
22280453 10.1021/jm201507x No relevant target 9
20222733 10.1021/jm901877j ADMET 8
10346932 10.1021/jm9806603 NCI-H125 8
10346932 10.1021/jm9806603 A-431 8
18667312 10.1016/j.bmcl.2008.07.062 Cytoplasmic tyrosine-protein kinase BMX 6
20151670 10.1021/jm901558p Epidermal growth factor receptor 5
17334377 10.1038/nchembio866 Tyrosine-protein kinase Fyn 4
22280453 10.1021/jm201507x A549 4
23988354 10.1016/j.bmcl.2013.08.008 Epidermal growth factor receptor 4
22280453 10.1021/jm201507x Epidermal growth factor receptor 3
17154492 10.1021/jm0608762 A-431 3
20222733 10.1021/jm901877j Epidermal growth factor receptor 3
10346932 10.1021/jm9806603 Epidermal growth factor receptor 3
11462982 10.1021/jm000372i Epidermal growth factor receptor 3
27135370 10.1016/j.ejmech.2016.04.002 Epidermal growth factor receptor 3
10753475 10.1021/jm990482t Epidermal growth factor receptor 3
17334377 10.1038/nchembio866 Proto-oncogene tyrosine-protein kinase Src 2
18316192 10.1016/j.bmc.2008.02.053 Proto-oncogene tyrosine-protein kinase Src 2
17334377 10.1038/nchembio866 Unchecked 2
18667312 10.1016/j.bmcl.2008.07.062 Tyrosine-protein kinase JAK3 2

Data from ChEMBL 36 via Core Engine