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Compound Detail

CHEMBL111442

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N#Cc1cnc2cc3c(cc2c1Nc1cccc(Br)c1)OCCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111442
Phase Preclinical
Structure Type MOL
InChI Key XXZCQPXVPDUWAA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

382.2
MW (Da)
4.38
ALogP
5
HBA
1
HBD
67.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12BrN3O2
MW 382.22
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.39

Activity Summary

IC50 3 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 6.57 6.57 270.0 1
A-431
CHEMBL614069
 IC50 6.38 6.38 420.0 1
SW-620
CHEMBL612262
 IC50 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 270.0 nM 6.57 Concentration needed to inhibit 50% growth of human SKBr3 (breast carcinoma) cel... 10966743
A-431 IC50 = 420.0 nM 6.38 Concentration needed to inhibit 50% growth of the human A431 (epidermoid carcino... 10966743
SW-620 IC50 = 430.0 nM 6.37 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