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Compound Detail

CHEMBL115187

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

Basic Information

ChEMBL ID CHEMBL115187
Phase Preclinical
Structure Type MOL
InChI Key NYRBHASTRFCNHY-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

504.4
MW (Da)
5.68
ALogP
5
HBA
2
HBD
81.0
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26BrN5O
MW 504.43
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.50

Activity Summary

IC50 8 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.1 7.1 80.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.89 6.89 128.8 4
A-431
CHEMBL614069
 IC50 6.62 6.62 240.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.43 6.43 370.0 1
SW-620
CHEMBL612262
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 80.0 nM 7.1 Concentration required to inhibit growth of human carcinoma breast (SKBR3) cell ... 12502359
Epidermal growth factor receptor IC50 = 130.0 nM 6.89 Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth fact... 12502359
Epidermal growth factor receptor IC50 = 130.0 nM 6.89 Concentration required to inhibit autophosphorylation of cytoplasmic domain of e... 15177440
Epidermal growth factor receptor IC50 = 128.82 nM 6.89 Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA 17689836
Epidermal growth factor receptor IC50 = 130.0 nM 6.89 Inhibition of epidermal growth factor receptor kinase (unknown origin) using [33... 26256032
A-431 IC50 = 240.0 nM 6.62 Concentration required to inhibit growth of human carcinoma epidermoid (A431) ce... 12502359
Receptor tyrosine-protein kinase erbB-2 IC50 = 370.0 nM 6.43 Concentration required to inhibit autophosphorylation of cytoplasmic domain of h... 12502359
SW-620 IC50 = 400.0 nM 6.4 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
26256032 10.1016/j.ejmech.2015.07.030 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine