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Compound Detail

CHEMBL114490

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COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114490
Phase Preclinical
Structure Type MOL
InChI Key OEDJWFCIVDMVRU-SNAWJCMRSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

453.9
MW (Da)
4.71
ALogP
6
HBA
2
HBD
90.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21ClFN5O2
MW 453.91
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.65

Activity Summary

IC50 8 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 7.22 7.22 60.0 1
SW-620
CHEMBL612262
 IC50 6.04 6.04 910.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.63 5.63 2320.0 3
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 5.35 5.35 4490.0 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 = 60.0 nM 7.22 Concentration required to inhibit growth of human carcinoma epidermoid (A431) ce... 12502359
SW-620 IC50 = 910.0 nM 6.04 Concentration required to inhibit growth of human carcinoma colon (SW620) cell l... 12502359
Epidermal growth factor receptor IC50 = 2320.0 nM 5.63 Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth fact... 12502359
Epidermal growth factor receptor IC50 = 2320.0 nM 5.63 Concentration required to inhibit autophosphorylation of cytoplasmic domain of e... 15177440
Epidermal growth factor receptor IC50 = 2344.23 nM 5.63 Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA 17689836
Receptor tyrosine-protein kinase erbB-2 IC50 = 4490.0 nM 5.35 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