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Compound Detail

CHEMBL1538573

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CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCc1cccs1)cn2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1538573
Phase Preclinical
Structure Type MOL
InChI Key WQCNDKSQERBOAI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
2.56
ALogP
6
HBA
1
HBD
88.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O4S2
MW 433.56
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.35

Activity Summary

IC50 1 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 IC50 7.48 7.48 33.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin IC50 = 33.06 nM 7.48 PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay:... -

Data from ChEMBL 36 via Core Engine