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Compound Detail

CHEMBL1599015

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Cc1ccc2nc(O)c(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1599015
Phase Preclinical
Structure Type MOL
InChI Key WNFIBAMSQWHKEX-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
4.55
ALogP
8
HBA
1
HBD
109.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N4O4S2
MW 480.57
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.78

Activity Summary

IC50 4 meas. best 5.88
EC50 2 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.88 4.9167 1320.0 3
H9c2
CHEMBL614576
 IC50 5.06 5.06 8775.0 1
Unchecked
CHEMBL612545
 EC50 4.88 4.855 13248.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1320.0 nM 5.88 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 8775.0 nM 5.06 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked EC50 = 13248.0 nM 4.88 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 14828.0 nM 4.83 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked IC50 = 29745.0 nM 4.53 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 45300.0 nM 4.34 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine