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Compound Detail

CHEMBL3105692

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CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3105692
Phase Preclinical
Structure Type MOL
InChI Key PDIFKINHSRCGJM-UHFFFAOYSA-N
2
Targets
8
Activities
3
Assay Types
5
PK Parameters
8
Publications
0
Known Names

Molecular Properties

558.5
MW (Da)
6.93
ALogP
5
HBA
1
HBD
80.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H21Cl2NO4S2
MW 558.51
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.64

Activity Summary

IC50 5 meas. best 8.7
EC50 2 meas. best 8.22
Ki 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 8.7 8.14 2.0 4
Nuclear receptor ROR-gamma
CHEMBL1741186
 EC50 8.22 7.91 6.0 2
Nuclear receptor ROR-gamma
CHEMBL1293231
 IC50 7.6 7.6 25.1 1
Nuclear receptor ROR-gamma
CHEMBL1741186
 Ki 7.6 7.6 25.1 1

Pharmacokinetic Data

Parameter Value Units Species
CL 61.4 mL.min-1.kg-1 Mus musculus
Cmax 41.72 nM Mus musculus
F 3.7 % Mus musculus
Fu 0.002 - Homo sapiens
T1/2 0.79 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma IC50 = 2.0 nM 8.7 Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)t... 30095900
Nuclear receptor ROR-gamma EC50 = 6.0 nM 8.22 Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in ... 24502334
Nuclear receptor ROR-gamma IC50 = 6.0 nM 8.22 Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition... 30095900
Nuclear receptor ROR-gamma IC50 = 10.0 nM 8.0 Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown orig... 24388993
Nuclear receptor ROR-gamma IC50 = 23.0 nM 7.64 Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to ... 30095900
Nuclear receptor ROR-gamma EC50 = 25.0 nM 7.6 Activity at human RoRc in human Jurkat cells assessed as inhibition of IL-17 pro... 24502334
Nuclear receptor ROR-gamma IC50 = 25.12 nM 7.6 Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T ce... 24388993
Nuclear receptor ROR-gamma Ki = 25.12 nM 7.6 Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand b... 24388993

Literature References

PubMed DOI Target Context # Activities
24388993 10.1016/j.bmc.2013.12.021 Mus musculus 7
24388993 10.1016/j.bmc.2013.12.021 Nuclear receptor ROR-gamma 5
30095900 10.1021/acs.jmedchem.8b00783 Nuclear receptor ROR-gamma 5
30095900 10.1021/acs.jmedchem.8b00783 ADMET 5
24502334 10.1021/jm401901d Nuclear receptor ROR-gamma 2
30095900 10.1021/acs.jmedchem.8b00783 No relevant target 2
30095900 10.1021/acs.jmedchem.8b00783 Unchecked 2
30095900 10.1021/acs.jmedchem.8b00783 Caco-2 1

Data from ChEMBL 36 via Core Engine