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Compound Detail

CHEMBL157128

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COCC1CCCN1CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL157128
Phase Preclinical
Structure Type MOL
InChI Key CCUWFRBLNGOQSJ-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

518.4
MW (Da)
4.67
ALogP
6
HBA
2
HBD
90.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24BrN5O2
MW 518.42
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.24

Activity Summary

IC50 7 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.82 6.82 150.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.27 6.27 540.0 1
A-431
CHEMBL614069
 IC50 5.92 5.92 1200.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 5.91 5.91 1220.0 1
SW-620
CHEMBL612262
 IC50 5.38 5.38 4140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 150.0 nM 6.82 Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth fact... 12502359
Epidermal growth factor receptor IC50 = 151.36 nM 6.82 Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA 17689836
Epidermal growth factor receptor IC50 = 150.0 nM 6.82 Inhibition of epidermal growth factor receptor kinase (unknown origin) using [33... 26256032
NON-PROTEIN TARGET IC50 = 540.0 nM 6.27 Concentration required to inhibit growth of human carcinoma breast (SKBR3) cell ... 12502359
A-431 IC50 = 1200.0 nM 5.92 Concentration required to inhibit growth of human carcinoma epidermoid (A431) ce... 12502359
Receptor tyrosine-protein kinase erbB-2 IC50 = 1220.0 nM 5.91 Concentration required to inhibit autophosphorylation of cytoplasmic domain of h... 12502359
SW-620 IC50 = 4140.0 nM 5.38 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
17689836 10.1016/j.ejmech.2007.06.006 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