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Compound Detail

CHEMBL116525

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

Basic Information

ChEMBL ID CHEMBL116525
Phase Preclinical
Structure Type MOL
InChI Key PLQLHGCLAWKBJG-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

435.3
MW (Da)
4.58
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.59
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 C21H15BrN4O2
MW 435.28
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.20

Activity Summary

IC50 8 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.04 6.04 910.0 3
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 5.67 5.67 2120.0 1
A-431
CHEMBL614069
 IC50 5.29 5.29 5120.0 1
SW-620
CHEMBL612262
 IC50 5.12 5.12 7580.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.08 5.08 8360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 910.0 nM 6.04 Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth fact... 12502359
Epidermal growth factor receptor IC50 = 910.0 nM 6.04 Concentration required to inhibit autophosphorylation of cytoplasmic domain of e... 15177440
Epidermal growth factor receptor IC50 = 912.01 nM 6.04 Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA 17689836
Receptor tyrosine-protein kinase erbB-2 IC50 = 2120.0 nM 5.67 Concentration required to inhibit autophosphorylation of cytoplasmic domain of h... 12502359
A-431 IC50 = 5120.0 nM 5.29 Concentration required to inhibit growth of human carcinoma epidermoid (A431) ce... 12502359
SW-620 IC50 = 7580.0 nM 5.12 Concentration required to inhibit growth of human carcinoma colon (SW620) cell l... 12502359
NON-PROTEIN TARGET IC50 = 8360.0 nM 5.08 Concentration required to inhibit growth of human carcinoma breast (SKBR3) cell ... 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