Compound Detail

CHEMBL510813

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C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL510813
Phase	Preclinical
Structure Type	MOL
InChI Key	DGPNBYNSEZNWLN-ULWYFIRJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.5

MW (Da)

4.16

ALogP

HBA

HBD

32.8

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.0

IC50 2 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GABA-A receptor; anion channel CHEMBL1907607	IC50	6.66	6.66	221.0	1
Unchecked CHEMBL612545	IC50	6.66	6.66	220.0	1
Xenopus laevis CHEMBL613478	EC50	6.0	5.88	990.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GABA-A receptor; anion channel	IC50	=	221.0	nM	6.66	Inhibition of binding of tert-butyl bicyclophosphorothionate ([35 S]TBPS) at Gam...	11063608
Unchecked	IC50	=	220.0	nM	6.66	Displacement of [35S]TPBS from GABAA receptor in rat brain	17434649
Xenopus laevis	EC50	=	990.0	nM	6.0	Anesthetic effect in Xenopus laevis assessed as loss of righting response	17434649
Xenopus laevis	EC50	=	1730.0	nM	5.76	Anesthetic effect in Xenopus laevis assessed as loss of swimming response	17434649

PubMed	DOI	Target Context	# Activities
17434649	10.1016/j.ejmech.2007.02.017	Unchecked	5
17434649	10.1016/j.ejmech.2007.02.017	Xenopus laevis	2
11063608	10.1021/jm000977e	GABA-A receptor; anion channel	1
11063608	10.1021/jm000977e	Mus musculus	1

Data from ChEMBL 36 via Core Engine