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Compound Detail

CHEMBL3105674

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CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3105674
Phase Preclinical
Structure Type MOL
InChI Key MDMLFHGEDDZHNU-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
5.02
ALogP
6
HBA
1
HBD
93.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O4S2
MW 490.61
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.74

Activity Summary

IC50 8 meas. best 8.0
EC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 8.0 7.5833 10.0 6
Nuclear receptor ROR-gamma
CHEMBL1741186
 EC50 6.6 6.6 251.0 1
Nuclear receptor ROR-gamma
CHEMBL1293231
 IC50 6.5 6.5 316.2 1
Nuclear receptor ROR-beta
CHEMBL3091268
 IC50 5.7 5.7 1995.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma IC50 = 10.0 nM 8.0 Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed... 29456799
Nuclear receptor ROR-gamma IC50 = 12.59 nM 7.9 Inverse agonist activity at human recombinant N-terminally 6xHis-tagged RORgamma... 25305688
Nuclear receptor ROR-gamma IC50 = 15.85 nM 7.8 Inverse agonist activity at RORgammaT (unknown origin) by M1H assay 25305688
Nuclear receptor ROR-gamma IC50 = 31.62 nM 7.5 Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown orig... 24388993
Nuclear receptor ROR-gamma IC50 = 39.81 nM 7.4 Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed ... 29456799
Nuclear receptor ROR-gamma IC50 = 125.89 nM 6.9 Inverse agonist activity at RORgammaT (unknown origin) by Jurkat cell based luci... 25305688
Nuclear receptor ROR-gamma EC50 = 251.0 nM 6.6 Activity at human RoRc in human Jurkat cells assessed as inhibition of IL-17 pro... 24502334
Nuclear receptor ROR-gamma IC50 = 316.23 nM 6.5 Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T ce... 24388993
Nuclear receptor ROR-beta IC50 = 1995.26 nM 5.7 Inverse agonist activity at recombinant N-terminally GST-tagged RORbeta ligand b... 25305688

Literature References

PubMed DOI Target Context # Activities
25305688 10.1016/j.bmcl.2014.09.053 Nuclear receptor ROR-gamma 5
29456799 10.1021/acsmedchemlett.7b00476 Nuclear receptor ROR-gamma 4
24388993 10.1016/j.bmc.2013.12.021 Nuclear receptor ROR-gamma 3
25305688 10.1016/j.bmcl.2014.09.053 Nuclear receptor ROR-beta 3
24502334 10.1021/jm401901d Nuclear receptor ROR-gamma 1
25305688 10.1016/j.bmcl.2014.09.053 Nuclear receptor ROR-alpha 1

Data from ChEMBL 36 via Core Engine