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Compound Detail

CHEMBL3716025

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COc1ccc2c(c1)C(c1sc3ccccc3c1Cl)=NCC2

Basic Information

ChEMBL ID CHEMBL3716025
Phase Preclinical
Structure Type MOL
InChI Key LQCOZGLGMUPVRO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

327.8
MW (Da)
4.96
ALogP
3
HBA
0
HBD
21.6
PSA (Ų)
0.65
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 C18H14ClNOS
MW 327.84
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.61

Activity Summary

IC50 1 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
IC50 5.49 5.49 3210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3210.0 nM 5.49 Antiproliferative activity against human WERI cells assessed as inhibition of ce... -

Data from ChEMBL 36 via Core Engine