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Compound Detail

CHEMBL290096

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Brc1cccc(Nc2ncnc3ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL290096
Phase Preclinical
Structure Type MOL
InChI Key SUTRLYZWRGPLSJ-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

300.2
MW (Da)
4.14
ALogP
3
HBA
1
HBD
37.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10BrN3
MW 300.16
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.51

Activity Summary

IC50 10 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.57 7.568 27.0 5
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 5.97 5.9 1080.0 2
NCI-H1975
CHEMBL614348
 IC50 4.98 4.98 10560.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.61 4.61 24650.0 1
HepG2
CHEMBL395
 IC50 4.1 4.1 78620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 27.0 nM 7.57 Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolym... 9154973
Epidermal growth factor receptor IC50 = 27.0 nM 7.57 Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation... 7658435
Epidermal growth factor receptor IC50 = 27.0 nM 7.57 Concentration required to inhibit the phosphorylation of a 14-residue fragment o... 8568816
Epidermal growth factor receptor IC50 = 27.0 nM 7.57 Inhibition of tyrosine kinase activity of Epidermal growth factor receptor from ... 8632415
Epidermal growth factor receptor IC50 = 27.54 nM 7.56 Inhibition of EGFR 18271520
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1080.0 nM 5.97 Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu... 24184213
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1480.0 nM 5.83 Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A acc... 24184213
NCI-H1975 IC50 = 10560.0 nM 4.98 Antiproliferative activity against human NCI-H1975 cells over expressing EGFR af... 27118497
NON-PROTEIN TARGET IC50 = 24650.0 nM 4.61 Antiproliferative activity against human SMMC7721 cells over expressing EGFR aft... 27118497
HepG2 IC50 = 78620.0 nM 4.1 Antiproliferative activity against human HepG2 cells over expressing EGFR after ... 27118497

Literature References

PubMed DOI Target Context # Activities
24184213 10.1016/j.bmc.2013.10.007 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
9154973 10.1021/jm960789h Epidermal growth factor receptor 1
7658435 10.1021/jm00018a008 Epidermal growth factor receptor 1
8568816 10.1021/jm9503613 Epidermal growth factor receptor 1
8632415 10.1021/jm950692f Epidermal growth factor receptor 1
18271520 10.1021/jm070654j Epidermal growth factor receptor 1
27118497 10.1016/j.bmcl.2016.04.032 NON-PROTEIN TARGET 1
27118497 10.1016/j.bmcl.2016.04.032 HepG2 1
27118497 10.1016/j.bmcl.2016.04.032 NCI-H1975 1

Data from ChEMBL 36 via Core Engine