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Compound Detail

CHEMBL1555499

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc(-c2ccccn2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1555499
Phase Preclinical
Structure Type MOL
InChI Key WNIGGPZNBHBVQV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
2.79
ALogP
7
HBA
1
HBD
101.5
PSA (Ų)
0.65
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 C20H20N4O4S2
MW 444.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.59

Activity Summary

IC50 2 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.02 5.02 9582.0 1
H9c2
CHEMBL614576
 IC50 4.95 4.95 11258.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9582.0 nM 5.02 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 11258.0 nM 4.95 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine