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Compound Detail

CHEMBL1500581

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CCOC(=O)CSC1=C(C#N)C(c2ccc(C)o2)CC(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1500581
Phase Preclinical
Structure Type MOL
InChI Key DVSIXBQUPHVGMB-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
2.22
ALogP
6
HBA
1
HBD
92.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N2O4S
MW 320.37
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.48

Activity Summary

EC50 8 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.05 5.89 894.0 5
BJ
CHEMBL614358
 EC50 5.88 5.5267 1309.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 894.0 nM 6.05 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 961.0 nM 6.02 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 1036.0 nM 5.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 1309.0 nM 5.88 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 1361.0 nM 5.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1559.0 nM 5.81 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 2606.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
BJ EC50 = 14942.0 nM 4.83 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Data from ChEMBL 36 via Core Engine