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Compound Detail

CHEMBL1319627

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Oc1nnc(-c2cccs2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1319627
Phase Preclinical
Structure Type MOL
InChI Key WFVUDUWXXLCTTM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

228.3
MW (Da)
3.06
ALogP
4
HBA
1
HBD
46.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H8N2OS
MW 228.28
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -1.67

Activity Summary

IC50 2 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.26 5.26 5510.0 1
H9c2
CHEMBL614576
 IC50 4.71 4.71 19423.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5510.0 nM 5.26 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 19423.0 nM 4.71 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine