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Compound Detail

CHEMBL1560901

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O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1560901
Phase Preclinical
Structure Type MOL
InChI Key XEAMMCNTRIVHOC-ZDLGFXPLSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
3.73
ALogP
7
HBA
2
HBD
105.2
PSA (Ų)
0.47
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 C22H18N2O6S2
MW 470.53
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.46

Activity Summary

IC50 5 meas. best 6.09
EC50 2 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 IC50 6.09 5.905 802.7 2
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.61 5.61 2470.0 1
Unchecked
CHEMBL612545
 EC50 4.99 4.875 10242.0 2
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 4.43 4.43 37400.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.2 4.2 62700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 IC50 = 802.74 nM 6.09 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High conte... -
G-protein coupled receptor 35 IC50 = 1888.0 nM 5.72 PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists o... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 2470.0 nM 5.61 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Unchecked EC50 = 10242.0 nM 4.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 17489.0 nM 4.76 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 37400.0 nM 4.43 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 62700.0 nM 4.2 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -

Data from ChEMBL 36 via Core Engine