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Compound Detail

CHEMBL1345481

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CSc1cccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1345481
Phase Preclinical
Structure Type MOL
InChI Key FDXYVGSRBLSTFN-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
3.12
ALogP
4
HBA
1
HBD
66.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N2O3S2
MW 362.48
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.17

Activity Summary

IC50 2 meas. best 5.15
EC50 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 EC50 5.62 5.62 2420.0 1
HEK293
CHEMBL614818
 IC50 5.15 5.06 7071.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 EC50 = 2420.0 nM 5.62 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 7071.0 nM 5.15 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 10753.5 nM 4.97 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/EOS300108 HepG2 1

Data from ChEMBL 36 via Core Engine