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Compound Detail

CHEMBL2006503

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Cc1ccc(Cl)cc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2006503
Phase Preclinical
Structure Type MOL
InChI Key BGOWMRGDUSUEFJ-HKOYGPOVSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

442.9
MW (Da)
5.08
ALogP
5
HBA
1
HBD
75.6
PSA (Ų)
0.61
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15ClN2O3S2
MW 442.95
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.52

Activity Summary

IC50 6 meas. best 5.73
EC50 5 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.37 6.37 427.0 1
Streptokinase A
CHEMBL1293228
 EC50 6.04 6.04 908.0 1
Unchecked
CHEMBL612545
 EC50 5.8 5.65 1597.0 2
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 5.73 5.73 1850.0 1
Unchecked
CHEMBL612545
 IC50 5.72 5.575 1906.0 2
Serine/threonine-protein phosphatase
CHEMBL1293265
 IC50 5.6 5.6 2490.0 1
Streptococcus
CHEMBL612313
 EC50 5.53 5.53 2977.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.41 5.41 3940.0 1
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit
CHEMBL2164
 IC50 4.41 4.41 38913.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptococcus sp. 'group A' EC50 = 427.0 nM 6.37 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 908.0 nM 6.04 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 1597.0 nM 5.8 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Apoptotic protease-activating factor 1 IC50 = 1850.0 nM 5.73 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 1906.0 nM 5.72 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Serine/threonine-protein phosphatase IC50 = 2490.0 nM 5.6 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Streptococcus EC50 = 2977.0 nM 5.53 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 3194.0 nM 5.5 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 3670.0 nM 5.43 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
DNA damage-inducible transcript 3 protein IC50 = 3940.0 nM 5.41 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit IC50 = 38913.0 nM 4.41 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based bioche... -

Data from ChEMBL 36 via Core Engine