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Compound Detail

CHEMBL114073

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COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C(C)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114073
Phase Preclinical
Structure Type MOL
InChI Key WOFIZAYJDLKJBI-ZZXKWVIFSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

510.0
MW (Da)
4.87
ALogP
7
HBA
2
HBD
99.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25ClFN5O3
MW 509.97
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.65

Activity Summary

IC50 8 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.7 6.7 200.0 1
A-431
CHEMBL614069
 IC50 6.23 6.23 590.0 1
SW-620
CHEMBL612262
 IC50 5.31 5.31 4940.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 4.98 4.9733 10471.3 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 = 200.0 nM 6.7 Concentration required to inhibit growth of human carcinoma breast (SKBR3) cell ... 12502359
A-431 IC50 = 590.0 nM 6.23 Concentration required to inhibit growth of human carcinoma epidermoid (A431) ce... 12502359
SW-620 IC50 = 4940.0 nM 5.31 Concentration required to inhibit growth of human carcinoma colon (SW620) cell l... 12502359
Epidermal growth factor receptor IC50 = 10471.29 nM 4.98 Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA 17689836
Epidermal growth factor receptor IC50 = 10590.0 nM 4.97 Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth fact... 12502359
Epidermal growth factor receptor IC50 = 10600.0 nM 4.97 Concentration required to inhibit autophosphorylation of cytoplasmic domain of e... 15177440
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