Compound Detail

CHEMBL473744

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CC1(C)Oc2ccc(C#N)cc2[C@@H](n2oc3cc(Cl)ccc3c2=O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL473744
Phase	Preclinical
Structure Type	MOL
InChI Key	LSWVRWFSRJQEKB-SJORKVTESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.8

MW (Da)

3.24

ALogP

HBA

HBD

88.4

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 6.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-binding cassette sub-family C member 9 CHEMBL1971	EC50	6.17	6.17	670.0	1
Unchecked CHEMBL612545	EC50	5.78	4.89	1670.0	2
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.69	5.69	2040.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATP-binding cassette sub-family C member 9	EC50	=	670.0	nM	6.17	Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 ce...	19101153
Unchecked	EC50	=	1670.0	nM	5.78	Channel opening activity at SUR2A/Kir6.2 potassium ATP channel in african green ...	19101153
NON-PROTEIN TARGET	EC50	=	2040.0	nM	5.69	Vasorelaxant activity in rat bladder assessed as inhibition of carbachol-induced...	19101153
Unchecked	EC50	=	99800.0	nM	4.0	Channel opening activity at SUR1/Kir6.2 potassium ATP channel in mouse beta-TC6 ...	19101153

PubMed	DOI	Target Context	# Activities
19101153	10.1016/j.bmc.2008.11.055	Unchecked	4
19101153	10.1016/j.bmc.2008.11.055	ATP-binding cassette sub-family C member 9	2
19101153	10.1016/j.bmc.2008.11.055	Rattus norvegicus	2
19101153	10.1016/j.bmc.2008.11.055	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine