Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL94061

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL94061
Phase Preclinical
Structure Type MOL
InChI Key ZCIXBBSRVLSRJQ-QPJJXVBHSA-N
7
Targets
17
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

426.3
MW (Da)
4.19
ALogP
5
HBA
2
HBD
70.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20BrN5O
MW 426.32
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.36

Activity Summary

IC50 17 meas. best 9.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.66 8.4186 0.2 7
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 9.0 6.8725 1.0 4
SK-BR-3
CHEMBL613834
 IC50 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 IC50 8.52 8.52 3.0 1
A-431
CHEMBL614069
 IC50 7.03 7.03 94.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.52 6.52 301.0 2
SW-620
CHEMBL612262
 IC50 5.63 5.63 2336.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.22 nM 9.66 Inhibition of EGFR 18316192
Epidermal growth factor receptor IC50 = 0.41 nM 9.39 Inhibition of EGF Receptor autophosphorylation in A431 cell lysate 16078851
Proto-oncogene tyrosine-protein kinase Src IC50 = 1.0 nM 9.0 Inhibition of chicken c-Src T338G mutant 22621397
SK-BR-3 IC50 = 2.0 nM 8.7 Inhibition of cell growth of SKBr3 cell lines using cell-based assay 11495584
Unchecked IC50 = 3.0 nM 8.52 Inhibition of drug-resistant EGFR-T790 mutant 18316192
Epidermal growth factor receptor IC50 = 10.0 nM 8.0 Inhibition of EGF Receptor autophosphorylation in A431 cell lysate; Range = 1-10... 16078851
Epidermal growth factor receptor IC50 = 10.0 nM 8.0 Inhibition of EGF Receptor autophosphorylation in A431 cell lysate; Range = 1-10... 16078851
Epidermal growth factor receptor IC50 = 11.0 nM 7.96 Inhibition of epidermal growth factor receptor using enzyme assay 11495584
Epidermal growth factor receptor IC50 = 11.0 nM 7.96 Inhibition of recombinant human His6-tagged EGFR cytoplasmic domain (645 to 1186... 30600149
Epidermal growth factor receptor IC50 = 11.0 nM 7.96 Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth fact... 12502359
A-431 IC50 = 94.0 nM 7.03 Inhibition of cell growth of human epidermoid carcinoma xenograft (A431) model u... 11495584
Proto-oncogene tyrosine-protein kinase Src IC50 = 236.0 nM 6.63 Inhibition of chicken cSrc single mutant expressed in Escherichia coli 18316192
Proto-oncogene tyrosine-protein kinase Src IC50 = 240.0 nM 6.62 Inhibition of chicken c-Src S345C mutant (251 to 533 residues) expressed in Esch... 27996267
Receptor tyrosine-protein kinase erbB-2 IC50 = 301.0 nM 6.52 Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay 11495584
Receptor tyrosine-protein kinase erbB-2 IC50 = 301.0 nM 6.52 Inhibition of recombinant human His6-tagged HER2 cytoplasmic domain (676 to 1245... 30600149
SW-620 IC50 = 2336.0 nM 5.63 Inhibition of cell growth of SW620 cell lines using cell-based assay 11495584
Proto-oncogene tyrosine-protein kinase Src IC50 = 5710.0 nM 5.24 Inhibition of drug-resistant chicken cSrc double mutant expressed in Escherichia... 18316192

Literature References

PubMed DOI Target Context # Activities
16078851 10.1021/jm0580196 Epidermal growth factor receptor 3
18316192 10.1016/j.bmc.2008.02.053 Proto-oncogene tyrosine-protein kinase Src 2
22621397 10.1021/jm3003203 Proto-oncogene tyrosine-protein kinase Src 2
27996267 10.1021/acs.jmedchem.6b00788 Proto-oncogene tyrosine-protein kinase Src 2
12502359 10.1021/jm020241c Epidermal growth factor receptor 1
11495584 10.1021/jm0005555 Epidermal growth factor receptor 1
11495584 10.1021/jm0005555 Receptor tyrosine-protein kinase erbB-2 1
11495584 10.1021/jm0005555 A-431 1
11495584 10.1021/jm0005555 SK-BR-3 1
11495584 10.1021/jm0005555 SW-620 1
18316192 10.1016/j.bmc.2008.02.053 Epidermal growth factor receptor 1
18316192 10.1016/j.bmc.2008.02.053 Unchecked 1
30600149 10.1016/j.bmc.2018.12.032 Epidermal growth factor receptor 1
30600149 10.1016/j.bmc.2018.12.032 Receptor tyrosine-protein kinase erbB-2 1

Data from ChEMBL 36 via Core Engine