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Compound Detail

CHEMBL1608535

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O=C1CSC(=S)N1Cc1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1608535
Phase Preclinical
Structure Type MOL
InChI Key HVOPSRSIFJPCRF-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

224.3
MW (Da)
1.44
ALogP
4
HBA
0
HBD
33.2
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 C9H8N2OS2
MW 224.31
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -2.02

Activity Summary

EC50 5 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.43 5.2367 3720.0 3
BJ
CHEMBL614358
 EC50 5.29 4.985 5090.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 3720.0 nM 5.43 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
BJ EC50 = 5090.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 5210.0 nM 5.28 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Unchecked EC50 = 9900.0 nM 5.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 21084.0 nM 4.68 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Data from ChEMBL 36 via Core Engine