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Compound Detail

CHEMBL1384502

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CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O)=C\c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1384502
Phase Preclinical
Structure Type MOL
InChI Key COFMYJWNXSFLKQ-QIROLCGISA-N
6
Targets
18
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
4.66
ALogP
6
HBA
3
HBD
106.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N2O5S2
MW 482.58
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.17

Activity Summary

IC50 15 meas. best 7.57
Ki 2 meas. best 8.4
EC50 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 Ki 8.4 8.23 4.0 2
G-protein coupled receptor 35
CHEMBL1293267
 IC50 7.57 6.6667 27.0 6
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 6.15 6.14 703.0 2
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.81 5.81 1564.0 1
Glucagon-like peptide 1 receptor
CHEMBL1784
 EC50 5.26 5.26 5541.2 1
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 5.0 4.925 9910.0 2
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.42 4.3675 37900.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 Ki = 4.0 nM 8.4 Competitive binding affinity to Nluc-fused human GPR35 expressed in CHO-K1 cells... 37077394
G-protein coupled receptor 35 Ki = 8.76 nM 8.06 Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells... 23888932
G-protein coupled receptor 35 IC50 = 27.0 nM 7.57 Antagonist activity at human Gal4-VP16 fused GPR35 expressed in human U2OS cells... 23888932
G-protein coupled receptor 35 IC50 = 27.0 nM 7.57 Antagonist activity at GPR-35 (unknown origin) by beta-arrestin assay 37077394
G-protein coupled receptor 35 IC50 = 323.69 nM 6.49 GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35 -
G-protein coupled receptor 35 IC50 = 345.81 nM 6.46 GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35 -
G-protein coupled receptor 35 IC50 = 522.0 nM 6.28 Antagonist activity at C-terminal beta-galactosidase tagged human recombinant GP... 23888932
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 703.0 nM 6.15 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 739.0 nM 6.13 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 1564.05 nM 5.81 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
G-protein coupled receptor 35 IC50 = 2361.0 nM 5.63 PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists o... -
Glucagon-like peptide 1 receptor EC50 = 5541.16 nM 5.26 GPCR PRESTO-Tango dose-response in antagonist mode with target: GLP1R -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 9910.0 nM 5.0 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 14000.0 nM 4.85 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 37900.0 nM 4.42 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 40900.0 nM 4.39 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 44900.0 nM 4.35 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 49100.0 nM 4.31 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 346
- 10.6019/CHEMBL4689842 U2OS 345
- 10.6019/CHEMBL4689842 Fibroblast 343
- 10.6019/CHEMBL5724801 Fibroblast 304
- 10.6019/CHEMBL5724801 U2OS 304
- 10.6019/CHEMBL5724801 HEK-293T 304
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5058577 Fibroblast 304
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 10
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 8
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 8
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 8
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 8
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 8
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 8
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 8
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 8
- 10.6019/CHEMBL5209801 Apelin receptor 8
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 8

Data from ChEMBL 36 via Core Engine