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Compound Detail

CHEMBL1708510

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COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)NC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1708510
Phase Preclinical
Structure Type MOL
InChI Key CYNLZIBKERMMOA-AWQFTUOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
2.53
ALogP
6
HBA
2
HBD
80.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19F2N5O2S
MW 395.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -2.08

Activity Summary

IC50 7 meas. best 6.8
Ki 2 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 Ki 7.38 7.005 42.2 2
G-protein coupled receptor 35
CHEMBL1293267
 IC50 6.8 6.2133 160.0 6
G-protein coupled receptor 55
CHEMBL1075322
 IC50 5.04 5.04 9080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 Ki = 42.2 nM 7.38 Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells... 23888932
G-protein coupled receptor 35 IC50 = 160.0 nM 6.8 PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Ima... -
G-protein coupled receptor 35 IC50 = 200.0 nM 6.7 Antagonist activity at human Gal4-VP16 fused GPR35 expressed in human U2OS cells... 23888932
G-protein coupled receptor 35 IC50 = 200.0 nM 6.7 Antagonist activity at GPR-35 (unknown origin) by beta-arrestin assay 37077394
G-protein coupled receptor 35 Ki = 236.0 nM 6.63 Competitive binding affinity to Nluc-fused human GPR35 expressed in CHO-K1 cells... 37077394
G-protein coupled receptor 35 IC50 = 574.0 nM 6.24 Antagonist activity at C-terminal beta-galactosidase tagged human recombinant GP... 23888932
G-protein coupled receptor 35 IC50 = 1390.0 nM 5.86 PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists o... -
G-protein coupled receptor 55 IC50 = 9080.0 nM 5.04 PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-... -
G-protein coupled receptor 35 IC50 = 10400.0 nM 4.98 Antagonist activity at human GPR35 expressed in human HT29 cells after 1 hr by D... 23888932

Literature References

PubMed DOI Target Context # Activities
23888932 10.1021/jm4009373 G-protein coupled receptor 35 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37077394 10.1021/acsmedchemlett.2c00461 G-protein coupled receptor 35 2
21950657 10.1021/jm200999f G-protein coupled receptor 35 1
24900508 10.1021/ml300076u G-protein coupled receptor 35 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine