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Compound Detail

CHEMBL113900

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

Basic Information

ChEMBL ID CHEMBL113900
Phase Preclinical
Structure Type MOL
InChI Key OXGRVGJNLBMVAH-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

504.4
MW (Da)
5.67
ALogP
5
HBA
2
HBD
81.0
PSA (Ų)
0.42
QED
2
Ro5 Violations
6
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 -1.34

Activity Summary

IC50 7 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.4 7.4 40.0 1
A-431
CHEMBL614069
 IC50 6.85 6.85 140.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.6 6.6 250.0 3
SW-620
CHEMBL612262
 IC50 6.6 6.6 250.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 40.0 nM 7.4 Concentration required to inhibit growth of human carcinoma breast (SKBR3) cell ... 12502359
A-431 IC50 = 140.0 nM 6.85 Concentration required to inhibit growth of human carcinoma epidermoid (A431) ce... 12502359
Epidermal growth factor receptor IC50 = 250.0 nM 6.6 Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth fact... 12502359
SW-620 IC50 = 250.0 nM 6.6 Concentration required to inhibit growth of human carcinoma colon (SW620) cell l... 12502359
Epidermal growth factor receptor IC50 = 250.0 nM 6.6 Concentration required to inhibit autophosphorylation of cytoplasmic domain of e... 15177440
Epidermal growth factor receptor IC50 = 250.0 nM 6.6 Inhibition of epidermal growth factor receptor kinase (unknown origin) using [33... 26256032
Receptor tyrosine-protein kinase erbB-2 IC50 = 320.0 nM 6.5 Concentration required to inhibit autophosphorylation of cytoplasmic domain of h... 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
26256032 10.1016/j.ejmech.2015.07.030 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine