Compound Detail

CHEMBL3291348

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Cn1c2c(c(=O)n1-c1cc(Cl)ccc1Cl)[C@H]1CC[C@]2(C)C1(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3291348
Phase	Preclinical
Structure Type	MOL
InChI Key	LDMFKWUZUDRFEG-ZMZPIMSZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.3

MW (Da)

4.66

ALogP

HBA

HBD

26.9

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
11-beta-hydroxysteroid dehydrogenase 1 CHEMBL2391	IC50	8.3	8.3	5.0	1
11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235	IC50	8.15	8.15	7.0	1

Parameter	Value	Units	Species
CL	40.2	mL.min-1.kg-1	Rattus norvegicus
CL	170.0	mL.min-1.g-1	Homo sapiens
Cmax	797.08	nM	Rattus norvegicus
F	71.0	%	Rattus norvegicus
T1/2	5.4	hr	Rattus norvegicus
Tmax	0.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
11-beta-hydroxysteroid dehydrogenase 1	IC50	=	5.0	nM	8.3	Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by E...	24815509
11-beta-hydroxysteroid dehydrogenase 1	IC50	=	7.0	nM	8.15	Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as...	24815509

PubMed	DOI	Target Context	# Activities
24815509	10.1016/j.bmcl.2014.04.049	Rattus norvegicus	6
24815509	10.1016/j.bmcl.2014.04.049	11-beta-hydroxysteroid dehydrogenase 1	2
24815509	10.1016/j.bmcl.2014.04.049	No relevant target	2
24815509	10.1016/j.bmcl.2014.04.049	Mus musculus	2
24815509	10.1016/j.bmcl.2014.04.049	Voltage-gated inwardly rectifying potassium channel KCNH2	1
24815509	10.1016/j.bmcl.2014.04.049	Liver microsome	1
24815509	10.1016/j.bmcl.2014.04.049	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine