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Compound Detail

CHEMBL1462630

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Cn1cccc1/C=C1\SC(Nc2ccc(O)cc2)=NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1462630
Phase Preclinical
Structure Type MOL
InChI Key OPVZNTUTJJJATK-LCYFTJDESA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
2.81
ALogP
5
HBA
2
HBD
66.6
PSA (Ų)
0.66
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 C15H13N3O2S
MW 299.36
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.56

Activity Summary

EC50 4 meas. best 6.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.45 6.31 353.0 3
Unchecked
CHEMBL612545
 EC50 6.44 6.44 362.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 357.0 nM 6.45 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 353.0 nM 6.45 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 362.0 nM 6.44 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 926.0 nM 6.03 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Data from ChEMBL 36 via Core Engine