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Compound Detail

CHEMBL1444708

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O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1444708
Phase Preclinical
Structure Type MOL
InChI Key JTZGYFSJKDLGJM-SFQUDFHCSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
4.00
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O4S2
MW 426.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.72

Activity Summary

IC50 7 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 IC50 6.09 5.94 804.5 2
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.7 5.7 2020.0 1
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 4.62 4.62 23700.0 1
G-protein coupled receptor 55
CHEMBL1075322
 IC50 4.57 4.57 27100.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.21 4.175 61000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 IC50 = 804.54 nM 6.09 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High conte... -
G-protein coupled receptor 35 IC50 = 1636.0 nM 5.79 PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists o... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 2020.0 nM 5.7 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 23700.0 nM 4.62 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
G-protein coupled receptor 55 IC50 = 27100.0 nM 4.57 PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 61000.0 nM 4.21 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 72600.0 nM 4.14 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -

Data from ChEMBL 36 via Core Engine