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Compound Detail

CHEMBL443277

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CCOC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL443277
Phase Preclinical
Structure Type MOL
InChI Key JTCMPRGLTUXNFT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

431.3
MW (Da)
4.93
ALogP
6
HBA
1
HBD
69.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19BrN2O4
MW 431.29
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.05

Activity Summary

IC50 3 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 5.52 5.52 3010.0 1
SK-BR-3
CHEMBL613834
 IC50 5.21 5.21 6210.0 1
SW-620
CHEMBL612262
 IC50 5.16 5.16 6930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 3010.0 nM 5.52 Concentration needed to inhibit 50% growth of the human A431 (epidermoid carcino... 10966743
SK-BR-3 IC50 = 6210.0 nM 5.21 Concentration needed to inhibit 50% growth of human SKBr3 (breast carcinoma) cel... 10966743
SW-620 IC50 = 6930.0 nM 5.16 Concentration needed to inhibit 50% growth of human SW620 (colon carcinoma) cell... 10966743

Literature References

PubMed DOI Target Context # Activities
10966743 10.1021/jm000206a Epidermal growth factor receptor and ErbB2 (HER1 and HER2) 1
10966743 10.1021/jm000206a A-431 1
10966743 10.1021/jm000206a SK-BR-3 1
10966743 10.1021/jm000206a SW-620 1

Data from ChEMBL 36 via Core Engine