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Compound Detail

CHEMBL2392141

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O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2392141
Phase Preclinical
Structure Type MOL
InChI Key SYCKPHBALHXMIR-ZROIWOOFSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
3.42
ALogP
4
HBA
2
HBD
78.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11FN2O3S
MW 342.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.52

Activity Summary

EC50 10 meas. best 8.49
Ki 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 EC50 8.49 7.7767 3.2 6
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.28 5.28 5234.8 1
G protein-coupled receptor GPR35
CHEMBL2390812
 EC50 5.1 5.1 8000.0 1
Unchecked
CHEMBL612545
 EC50 5.1 5.1 8000.0 1
G-protein coupled receptor 35
CHEMBL2390813
 EC50 4.77 4.77 17000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 EC50 = 3.2 nM 8.49 Agonist activity at human GPR35 by Ca+2 release assay 23888932
G-protein coupled receptor 35 EC50 = 15.05 nM 7.82 GPCR PRESTO-Tango dose-response in agonist mode with target: GPR35 -
G-protein coupled receptor 35 EC50 = 25.19 nM 7.6 GPCR PRESTO-Tango dose-response in agonist mode with target: GPR35 -
G-protein coupled receptor 35 EC50 = 25.7 nM 7.59 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 26.0 nM 7.58 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 26.0 nM 7.58 Agonist activity at human GPR35 by beta-arrestin recruitment assay 37976806
Muscarinic acetylcholine receptor M5 Ki = 5234.8 nM 5.28 PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentrati... -
G protein-coupled receptor GPR35 EC50 = 8000.0 nM 5.1 Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of be... 23713606
Unchecked EC50 = 8000.0 nM 5.1 Agonist activity at rat GPR35 by beta-arrestin recruitment assay 37976806
G-protein coupled receptor 35 EC50 = 17000.0 nM 4.77 Agonist activity at mouse GPR35 expressed in CHO cells assessed as induction of ... 23713606
G-protein coupled receptor 35 EC50 = 17000.0 nM 4.77 Agonist activity at mouse GPR35 by beta-arrestin recruitment assay 37976806

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 356
- 10.6019/CHEMBL4689842 Fibroblast 355
- 10.6019/CHEMBL4689842 U2OS 353
- 10.6019/CHEMBL5724696 U2OS 24
- 10.6019/CHEMBL5724696 TERT-RPE1 12
23713606 10.1021/jm400587g G-protein coupled receptor 35 3
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5442687 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2

Data from ChEMBL 36 via Core Engine