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Compound Detail

CHEMBL3105815

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CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3105815
Phase Preclinical
Structure Type MOL
InChI Key LBQKMXLASKZBHO-UHFFFAOYSA-N
1
Targets
9
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

455.4
MW (Da)
5.09
ALogP
5
HBA
1
HBD
76.1
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16Cl2N2O3S2
MW 455.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.37

Activity Summary

IC50 7 meas. best 6.0
EC50 1 meas. best 6.0
Ki 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 Ki 6.4 6.4 398.1 1
Nuclear receptor ROR-gamma
CHEMBL1741186
 EC50 6.0 6.0 1000.0 1
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 6.0 6.0 1000.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma Ki = 398.11 nM 6.4 Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand b... 24388993
Nuclear receptor ROR-gamma EC50 = 1000.0 nM 6.0 Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in ... 24502334
Nuclear receptor ROR-gamma IC50 = 1000.0 nM 6.0 Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown orig... 24388993
Nuclear receptor ROR-gamma IC50 = 1000.0 nM 6.0 Inverse agonist activity at biotinylated human RORgammat expressed in Escherichi... 24900774
Nuclear receptor ROR-gamma IC50 = 1000.0 nM 6.0 Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escher... 24900774
Nuclear receptor ROR-gamma IC50 = 1000.0 nM 6.0 Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed ... 26277758
Nuclear receptor ROR-gamma IC50 = 1000.0 nM 6.0 Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed ... 26277758
Nuclear receptor ROR-gamma IC50 = 1000.0 nM 6.0 Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induc... 26191367
Nuclear receptor ROR-gamma IC50 = 1000.0 nM 6.0 Agonist activity at RORgammat (unknown origin) by FRET assay 36566711

Literature References

PubMed DOI Target Context # Activities
24388993 10.1016/j.bmc.2013.12.021 Nuclear receptor ROR-gamma 5
24900774 10.1021/ml4003875 Nuclear receptor ROR-gamma 5
26277758 10.1016/j.bmc.2015.07.068 Nuclear receptor ROR-gamma 4
26191367 10.1021/acsmedchemlett.5b00122 Nuclear receptor ROR-gamma 2
24502334 10.1021/jm401901d Nuclear receptor ROR-gamma 1
26191367 10.1021/acsmedchemlett.5b00122 ADMET 1
36566711 10.1016/j.ejmech.2022.115039 Nuclear receptor ROR-gamma 1

Data from ChEMBL 36 via Core Engine