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Compound Detail

CHEMBL1393633

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COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1393633
Phase Preclinical
Structure Type MOL
InChI Key AGGLAQXCYIWOSQ-QGOAFFKASA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
4.01
ALogP
6
HBA
2
HBD
95.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O5S2
MW 456.55
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.52

Activity Summary

EC50 4 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 4.96 4.9567 10984.0 3
HEK293
CHEMBL614818
 EC50 4.23 4.23 58665.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 10984.0 nM 4.96 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 11061.0 nM 4.96 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 11178.0 nM 4.95 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
HEK293 EC50 = 58665.0 nM 4.23 PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-ba... -

Data from ChEMBL 36 via Core Engine