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Compound Detail

CHEMBL116012

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CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116012
Phase Preclinical
Structure Type MOL
InChI Key NASQXHHMCASBFI-QPJJXVBHSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

536.4
MW (Da)
4.84
ALogP
7
HBA
2
HBD
99.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26BrN5O3
MW 536.43
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.64

Activity Summary

IC50 8 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.16 7.16 70.0 1
A-431
CHEMBL614069
 IC50 6.85 6.85 140.0 1
SW-620
CHEMBL612262
 IC50 5.54 5.54 2880.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 4.99 4.99 10232.9 3
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 4.47 4.47 33950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 70.0 nM 7.16 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
SW-620 IC50 = 2880.0 nM 5.54 Concentration required to inhibit growth of human carcinoma colon (SW620) cell l... 12502359
Epidermal growth factor receptor IC50 = 10320.0 nM 4.99 Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth fact... 12502359
Epidermal growth factor receptor IC50 = 10300.0 nM 4.99 Concentration required to inhibit autophosphorylation of cytoplasmic domain of e... 15177440
Epidermal growth factor receptor IC50 = 10232.93 nM 4.99 Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA 17689836
Receptor tyrosine-protein kinase erbB-2 IC50 = 33950.0 nM 4.47 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
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