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Compound Detail

CHEMBL114593

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COCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114593
Phase Preclinical
Structure Type MOL
InChI Key MXBVVVDUUIDCNR-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

435.3
MW (Da)
4.20
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.60
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 -1.33

Activity Summary

IC50 9 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 6.55 6.55 280.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.52 6.52 300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.46 6.46 350.0 1
SW-620
CHEMBL612262
 IC50 6.28 6.28 520.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.02 6.02 955.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 280.0 nM 6.55 Concentration required to inhibit growth of human carcinoma epidermoid (A431) ce... 12502359
Receptor tyrosine-protein kinase erbB-2 IC50 = 300.0 nM 6.52 Concentration required to inhibit autophosphorylation of cytoplasmic domain of h... 12502359
NON-PROTEIN TARGET IC50 = 350.0 nM 6.46 Concentration required to inhibit growth of human carcinoma breast (SKBR3) cell ... 12502359
SW-620 IC50 = 520.0 nM 6.28 Concentration required to inhibit growth of human carcinoma colon (SW620) cell l... 12502359
Epidermal growth factor receptor IC50 = 960.0 nM 6.02 Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth fact... 12502359
Epidermal growth factor receptor IC50 = 960.0 nM 6.02 Concentration required to inhibit autophosphorylation of cytoplasmic domain of e... 15177440
Epidermal growth factor receptor IC50 = 954.99 nM 6.02 Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA 17689836
Epidermal growth factor receptor IC50 = 960.0 nM 6.02 Inhibition of epidermal growth factor receptor kinase (unknown origin) using [33... 26256032

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
26256032 10.1016/j.ejmech.2015.07.030 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine