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Compound Detail

CHEMBL3719019

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COc1ccc2c(c1)C(c1sc3cccc(C)c3c1Cl)=NCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3719019
Phase Preclinical
Structure Type MOL
InChI Key HWNZJUIPAMXRMW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

341.9
MW (Da)
5.27
ALogP
3
HBA
0
HBD
21.6
PSA (Ų)
0.62
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16ClNOS
MW 341.86
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.41

Activity Summary

IC50 1 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.88 5.88 1310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1310.0 nM 5.88 Antiproliferative activity against human WERI cells assessed as inhibition of ce... -

Data from ChEMBL 36 via Core Engine