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Compound Detail

CHEMBL116857

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COc1cc(NC(=O)/C=C/CN(C)C)cc2c(Nc3cccc(Br)c3)c(C#N)cnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116857
Phase Preclinical
Structure Type MOL
InChI Key MPNMKIMGGUGYMJ-VMPITWQZSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

480.4
MW (Da)
4.68
ALogP
6
HBA
2
HBD
90.3
PSA (Ų)
0.48
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 C23H22BrN5O2
MW 480.37
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.35

Activity Summary

IC50 9 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.6 5.6 2520.0 1
A-431
CHEMBL614069
 IC50 5.6 5.6 2520.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.54 5.54 2880.0 3
SW-620
CHEMBL612262
 IC50 5.05 5.05 8970.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 5.03 5.03 9300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 2520.0 nM 5.6 Concentration required to inhibit growth of human carcinoma epidermoid (A431) ce... 12502359
NON-PROTEIN TARGET IC50 = 2520.0 nM 5.6 Concentration required to inhibit growth of human carcinoma breast (SKBR3) cell ... 12502359
Epidermal growth factor receptor IC50 = 2880.0 nM 5.54 Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth fact... 12502359
Epidermal growth factor receptor IC50 = 2880.0 nM 5.54 Concentration required to inhibit autophosphorylation of cytoplasmic domain of e... 15177440
Epidermal growth factor receptor IC50 = 2884.03 nM 5.54 Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA 17689836
SW-620 IC50 = 8970.0 nM 5.05 Concentration required to inhibit growth of human carcinoma colon (SW620) cell l... 12502359
Receptor tyrosine-protein kinase erbB-2 IC50 = 9350.0 nM 5.03 Concentration required to inhibit autophosphorylation of cytoplasmic domain of h... 12502359
Receptor tyrosine-protein kinase erbB-2 IC50 = 9300.0 nM 5.03 Inhibition of HER2 18500794

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
18500794 10.1021/jm7013875 Receptor tyrosine-protein kinase erbB-2 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