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Compound Detail

CHEMBL326280

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COCC#CC(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326280
Phase Preclinical
Structure Type MOL
InChI Key JWORJWFEXVTKPW-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

465.3
MW (Da)
4.21
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17BrN4O3
MW 465.31
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.19

Activity Summary

IC50 8 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.54 6.54 290.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.42 6.42 380.0 1
A-431
CHEMBL614069
 IC50 6.14 6.14 730.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.1 6.1 790.0 3
SW-620
CHEMBL612262
 IC50 5.75 5.75 1770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 290.0 nM 6.54 Concentration required to inhibit growth of human carcinoma breast (SKBR3) cell ... 12502359
Receptor tyrosine-protein kinase erbB-2 IC50 = 380.0 nM 6.42 Concentration required to inhibit autophosphorylation of cytoplasmic domain of h... 12502359
A-431 IC50 = 730.0 nM 6.14 Concentration required to inhibit growth of human carcinoma epidermoid (A431) ce... 12502359
Epidermal growth factor receptor IC50 = 790.0 nM 6.1 Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth fact... 12502359
Epidermal growth factor receptor IC50 = 790.0 nM 6.1 Concentration required to inhibit autophosphorylation of cytoplasmic domain of e... 15177440
Epidermal growth factor receptor IC50 = 794.33 nM 6.1 Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA 17689836
SW-620 IC50 = 1770.0 nM 5.75 Concentration required to inhibit growth of human carcinoma colon (SW620) cell l... 12502359

Literature References

PubMed DOI Target Context # Activities
12502359 10.1021/jm020241c Epidermal growth factor receptor 1
12502359 10.1021/jm020241c Receptor tyrosine-protein kinase erbB-2 1
12502359 10.1021/jm020241c A-431 1
12502359 10.1021/jm020241c NON-PROTEIN TARGET 1
12502359 10.1021/jm020241c SW-620 1
15177440 10.1016/j.bmcl.2004.04.080 Epidermal growth factor receptor 1
17689836 10.1016/j.ejmech.2007.06.006 Epidermal growth factor receptor 1
- 10.1007/s00044-004-0105-8 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine