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Compound Detail

CHEMBL113996

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COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113996
Phase Preclinical
Structure Type MOL
InChI Key RAKHHLWOXRVOCS-NSCUHMNNSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

495.9
MW (Da)
4.48
ALogP
7
HBA
2
HBD
99.5
PSA (Ų)
0.47
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 C25H23ClFN5O3
MW 495.94
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.84

Activity Summary

IC50 8 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.96 6.96 110.0 1
A-431
CHEMBL614069
 IC50 6.92 6.92 120.0 1
SW-620
CHEMBL612262
 IC50 5.18 5.18 6670.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 4.87 4.87 13489.6 3
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 4.5 4.5 31430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 110.0 nM 6.96 Concentration required to inhibit growth of human carcinoma breast (SKBR3) cell ... 12502359
A-431 IC50 = 120.0 nM 6.92 Concentration required to inhibit growth of human carcinoma epidermoid (A431) ce... 12502359
SW-620 IC50 = 6670.0 nM 5.18 Concentration required to inhibit growth of human carcinoma colon (SW620) cell l... 12502359
Epidermal growth factor receptor IC50 = 13570.0 nM 4.87 Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth fact... 12502359
Epidermal growth factor receptor IC50 = 13600.0 nM 4.87 Concentration required to inhibit autophosphorylation of cytoplasmic domain of e... 15177440
Epidermal growth factor receptor IC50 = 13489.63 nM 4.87 Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA 17689836
Receptor tyrosine-protein kinase erbB-2 IC50 = 31430.0 nM 4.5 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
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