Compound Detail

CHEMBL1761313

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1761313
Phase	Preclinical
Structure Type	MOL
InChI Key	ZQPJDHAUCVEXLU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.6

MW (Da)

4.92

ALogP

HBA

HBD

64.8

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.22

Ki 1 meas. best 8.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
11-beta-hydroxysteroid dehydrogenase 1 CHEMBL2391	Ki	8.41	8.41	3.9	1
11-beta-hydroxysteroid dehydrogenase 1 CHEMBL2391	IC50	8.22	8.22	6.0	1
11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235	IC50	8.15	8.15	7.0	1
11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746	IC50	8.12	8.12	7.5	1
11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910	IC50	8.01	8.01	9.7	1

Parameter	Value	Units	Species
AUC	8.3	uM.hr.Kg/mg	Macaca mulatta
AUC	13.0	uM.hr.Kg/mg	Rattus norvegicus
AUC	14.2	uM.hr.Kg/mg	Canis lupus familiaris
AUC	4.6	uM.hr.Kg/mg	Mus musculus
CL	1.9	mL.min-1.kg-1	Canis lupus familiaris
CL	2.9	mL.min-1.kg-1	Rattus norvegicus
CL	4.0	mL.min-1.kg-1	Macaca mulatta
CL	2.1	mL.min-1.kg-1	Mus musculus
Cmax	0.47	uM.kg/mg	Mus musculus
Cmax	1.06	uM.kg/mg	Canis lupus familiaris
Cmax	1.22	uM.kg/mg	Rattus norvegicus
Cmax	1.35	uM.kg/mg	Macaca mulatta
F	24.0	%	Mus musculus
F	59.0	%	Canis lupus familiaris
F	87.0	%	Rattus norvegicus
F	89.0	%	Macaca mulatta
T1/2	4.8	hr	Mus musculus
T1/2	4.9	hr	Rattus norvegicus
T1/2	6.5	hr	Macaca mulatta
T1/2	12.2	hr	Canis lupus familiaris
Tmax	2.0	hr	Rattus norvegicus
Tmax	2.0	hr	Canis lupus familiaris
Tmax	2.0	hr	Macaca mulatta
Tmax	5.0	hr	Mus musculus
Vd	0.72	L.kg-1	Mus musculus
Vd	1.1	L.kg-1	Rattus norvegicus
Vd	1.6	L.kg-1	Macaca mulatta
Vd	1.7	L.kg-1	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
11-beta-hydroxysteroid dehydrogenase 1	Ki	=	3.9	nM	8.41	Inhibition of rat 11beta-HSD1	23659858
11-beta-hydroxysteroid dehydrogenase 1	IC50	=	6.0	nM	8.22	Inhibition of rat 11beta-HSD1	23659858
11-beta-hydroxysteroid dehydrogenase 1	IC50	=	7.0	nM	8.15	Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion...	21421311
11-beta-hydroxysteroid dehydrogenase type 2	IC50	=	7.5	nM	8.12	Inhibition of human microsomal 11beta-HSD2 assessed as inhibition of conversion ...	23659858
11-beta-hydroxysteroid dehydrogenase 1	IC50	=	9.7	nM	8.01	Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion...	21421311

PubMed	DOI	Target Context	# Activities
21421311	10.1016/j.bmcl.2011.01.018	Mus musculus	12
21421311	10.1016/j.bmcl.2011.01.018	Canis familiaris	7
21421311	10.1016/j.bmcl.2011.01.018	Rattus norvegicus	7
21421311	10.1016/j.bmcl.2011.01.018	Rhesus monkey	7
23659858	10.1016/j.bmcl.2013.03.011	Brain	4
23659858	10.1016/j.bmcl.2013.03.011	Plasma	4
23659858	10.1016/j.bmcl.2013.03.011	Rattus norvegicus	3
23659858	10.1016/j.bmcl.2013.03.011	11-beta-hydroxysteroid dehydrogenase 1	3
21421311	10.1016/j.bmcl.2011.01.018	No relevant target	2
21421311	10.1016/j.bmcl.2011.01.018	11-beta-hydroxysteroid dehydrogenase 1	2
21421311	10.1016/j.bmcl.2011.01.018	11-beta-hydroxysteroid dehydrogenase type 2	2
23659858	10.1016/j.bmcl.2013.03.011	ADMET	2
23659858	10.1016/j.bmcl.2013.03.011	Cerebrospinal fluid	2
23659858	10.1016/j.bmcl.2013.03.011	11-beta-hydroxysteroid dehydrogenase type 2	1
23659858	10.1016/j.bmcl.2013.03.011	Unchecked	1
23659858	10.1016/j.bmcl.2013.03.011	Nucleic Acid	1
21421311	10.1016/j.bmcl.2011.01.018	Nuclear receptor subfamily 1 group I member 2	1
21421311	10.1016/j.bmcl.2011.01.018	ADMET	1

Data from ChEMBL 36 via Core Engine