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Compound Detail

CHEMBL3311308

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COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3311308
Phase Preclinical
Structure Type MOL
InChI Key FQUAFMNPXPXOJE-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
3.42
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.94
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 C16H19NO3S
MW 305.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.29

Activity Summary

EC50 5 meas. best 6.31
IC50 1 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 4
CHEMBL5339
 EC50 6.31 6.305 489.8 2
Free fatty acid receptor 4
CHEMBL2052036
 EC50 6.2 5.7 631.0 2
Free fatty acid receptor 4
CHEMBL3309099
 EC50 6.1 6.1 794.3 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 IC50 4.5 4.5 31622.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 4 EC50 = 489.78 nM 6.31 Agonist activity at C-terminal YFP-tagged human FFA4 expressed in HEK293 cells i... 27570890
Free fatty acid receptor 4 EC50 = 501.19 nM 6.3 Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calc... 24881566
Free fatty acid receptor 4 EC50 = 630.96 nM 6.2 Agonist activity at mouse FFA4 receptor expressed in U2OS cells assessed as calc... 24881566
Free fatty acid receptor 4 EC50 = 794.33 nM 6.1 Agonist activity at rat FFA4 receptor expressed in U2OS cells assessed as calciu... 24881566
Free fatty acid receptor 4 EC50 = 6309.57 nM 5.2 Agonist activity at mouse FFA4 receptor in mouse MIN6 cells assessed as inductio... 24881566
GABA-A receptor; alpha-3/beta-3/gamma-2 IC50 = 31622.78 nM 4.5 Antagonist activity at human GABAA alpha3beta3gamma2 receptor by FLIPR/summary (... 24881566

Literature References

PubMed DOI Target Context # Activities
24881566 10.1016/j.bmcl.2014.05.012 Unchecked 79
24881566 10.1016/j.bmcl.2014.05.012 Free fatty acid receptor 4 10
24881566 10.1016/j.bmcl.2014.05.012 Free fatty acid receptor 2 7
24881566 10.1016/j.bmcl.2014.05.012 Free fatty acid receptor 3 6
24881566 10.1016/j.bmcl.2014.05.012 Free fatty acid receptor 1 5
27570890 10.1021/acs.jmedchem.6b00685 Free fatty acid receptor 4 4
24881566 10.1016/j.bmcl.2014.05.012 GABA-A receptor; alpha-3/beta-3/gamma-2 3
24881566 10.1016/j.bmcl.2014.05.012 5-hydroxytryptamine receptor 2A 2
24881566 10.1016/j.bmcl.2014.05.012 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
24881566 10.1016/j.bmcl.2014.05.012 Transient receptor potential cation channel subfamily M member 5 2
24881566 10.1016/j.bmcl.2014.05.012 5-hydroxytryptamine receptor 2C 2
24881566 10.1016/j.bmcl.2014.05.012 Kappa-type opioid receptor 2
24881566 10.1016/j.bmcl.2014.05.012 Mu-type opioid receptor 2
24881566 10.1016/j.bmcl.2014.05.012 5-hydroxytryptamine receptor 3A 2
24881566 10.1016/j.bmcl.2014.05.012 Short transient receptor potential channel 3 2
24881566 10.1016/j.bmcl.2014.05.012 Taste receptor type 2 member 14 2
24881566 10.1016/j.bmcl.2014.05.012 Glucagon receptor 2
24881566 10.1016/j.bmcl.2014.05.012 Taste receptor type 2 member 16 2
24881566 10.1016/j.bmcl.2014.05.012 Solute carrier family 15 member 1 2

Data from ChEMBL 36 via Core Engine