Compound Detail

CHEMBL3314002

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CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3314002
Phase	Preclinical
Structure Type	MOL
InChI Key	QLKWBZGQDXUAPZ-WGSAOQKQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

596.2

MW (Da)

5.95

ALogP

HBA

HBD

125.5

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.0

EC50 3 meas. best 9.0

Kd 2 meas. best 10.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear receptor ROR-gamma CHEMBL1741186	Kd	10.3	10.3	0.1	1
Nuclear receptor ROR-gamma CHEMBL1741186	EC50	9.0	8.3333	1.0	3
Unchecked CHEMBL612545	IC50	9.0	8.2	1.0	3
Nuclear receptor ROR-gamma CHEMBL1741186	IC50	8.96	8.96	1.1	1
Nuclear receptor ROR-beta CHEMBL3091268	IC50	6.49	6.49	326.0	1
Nuclear receptor ROR-beta CHEMBL3091268	Kd	6.18	6.18	660.0	1

Parameter	Value	Units	Species
AUC	170.0	ng.hr.mL-1	Rattus norvegicus
AUC	142.0	ng.hr.mL-1	Rattus norvegicus
CL	98.8	mL.min-1.kg-1	Rattus norvegicus
Cmax	87.22	nM	Rattus norvegicus
F	18.0	%	Rattus norvegicus
T1/2	0.7333	hr	Rattus norvegicus
T1/2	0.45	hr	Homo sapiens
T1/2	0.4	hr	Rattus norvegicus
T1/2	3.1	hr	Rattus norvegicus
Tmax	0.8	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nuclear receptor ROR-gamma	Kd	=	0.05	nM	10.3	Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) express...	29631962
Nuclear receptor ROR-gamma	EC50	=	1.0	nM	9.0	Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed...	24502334
Unchecked	IC50	=	1.0	nM	9.0	RORgamma Gal4 Reporter Gene Assay (FF): Cells were incubated for additional 16 h...	-
Unchecked	IC50	=	1.0	nM	9.0	RORgamma Gal4 Reporter Gene Assay (REN): Cells were incubated for additional 16 ...	-
Nuclear receptor ROR-gamma	IC50	=	1.1	nM	8.96	Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 resid...	29631962
Nuclear receptor ROR-gamma	EC50	=	1.3	nM	8.89	Inverse agonist activity at RORgammat in human CD4 positive T cells assessed as ...	29631962
Nuclear receptor ROR-gamma	EC50	=	77.0	nM	7.11	Inverse agonist activity at RORgammat in human whole blood assessed as reduction...	29631962
Unchecked	IC50	=	251.0	nM	6.6	RORgamma Gal4 Reporter Gene Assay (FRET): Determination of a ligand mediated Gal...	-
Nuclear receptor ROR-beta	IC50	=	326.0	nM	6.49	Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residue...	29631962
Nuclear receptor ROR-beta	Kd	=	660.0	nM	6.18	Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expresse...	29631962

PubMed	DOI	Target Context	# Activities
29631962	10.1016/j.bmcl.2018.03.093	Rattus norvegicus	10
29631962	10.1016/j.bmcl.2018.03.093	Nuclear receptor ROR-gamma	7
29631962	10.1016/j.bmcl.2018.03.093	Nuclear receptor ROR-beta	3
29631962	10.1016/j.bmcl.2018.03.093	No relevant target	3
29631962	10.1016/j.bmcl.2018.03.093	Nuclear receptor subfamily 1 group I member 2	2
29631962	10.1016/j.bmcl.2018.03.093	ADMET	2
24502334	10.1021/jm401901d	Nuclear receptor ROR-gamma	1
29631962	10.1016/j.bmcl.2018.03.093	Cytochrome P450 1A2	1
29631962	10.1016/j.bmcl.2018.03.093	Cytochrome P450 2C19	1
29631962	10.1016/j.bmcl.2018.03.093	Cytochrome P450 2C8	1
29631962	10.1016/j.bmcl.2018.03.093	Cytochrome P450 2C9	1
29631962	10.1016/j.bmcl.2018.03.093	Cytochrome P450 2D6	1
29631962	10.1016/j.bmcl.2018.03.093	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine