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Compound Detail

CHEMBL1996724

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CC(=O)Nc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1996724
Phase Preclinical
Structure Type MOL
InChI Key DQKXIWVDLDLOSL-PLRJNAJWSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
4.08
ALogP
6
HBA
2
HBD
104.7
PSA (Ų)
0.61
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 C22H17N3O4S2
MW 451.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.28

Activity Summary

IC50 7 meas. best 5.87
EC50 2 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUMO-activating enzyme
CHEMBL2095174
 IC50 5.87 5.87 1340.0 1
Unchecked
CHEMBL612545
 IC50 5.86 5.86 1380.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 5.83 5.83 1480.0 1
Heat shock protein HSP 90-alpha
CHEMBL3880
 IC50 5.79 5.79 1612.0 1
Unchecked
CHEMBL612545
 EC50 5.46 5.455 3440.0 2
Hexokinase HKDC1
CHEMBL1741200
 IC50 5.43 5.405 3720.0 2
Serine/threonine-protein phosphatase
CHEMBL1293265
 IC50 4.91 4.91 12306.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUMO-activating enzyme IC50 = 1340.0 nM 5.87 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
Unchecked IC50 = 1380.0 nM 5.86 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Apoptotic protease-activating factor 1 IC50 = 1480.0 nM 5.83 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Heat shock protein HSP 90-alpha IC50 = 1612.0 nM 5.79 PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput s... -
Unchecked EC50 = 3440.0 nM 5.46 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 3585.0 nM 5.45 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Hexokinase HKDC1 IC50 = 3720.0 nM 5.43 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Hexokinase HKDC1 IC50 = 4200.0 nM 5.38 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Serine/threonine-protein phosphatase IC50 = 12306.0 nM 4.91 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -

Data from ChEMBL 36 via Core Engine