Compound Detail

CHEMBL576256

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CCc1n[nH]c(CC)c1Oc1cc(C)cc(C#N)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL576256
Phase	Preclinical
Structure Type	MOL
InChI Key	NMFHKIRUHWFKKA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

255.3

MW (Da)

3.51

ALogP

HBA

HBD

61.7

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus CHEMBL613758	IC50	9.05	9.05	0.9	1
Unchecked CHEMBL612545	IC50	7.13	7.13	74.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.0	4.0	100000.0	1

Parameter	Value	Units	Species
T1/2	0.6333	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus	IC50	=	0.89	nM	9.05	Antiviral activity against HIV RF infected in human SupT1 cells	19748778
Unchecked	IC50	=	74.0	nM	7.13	Inhibition of HIV reverse transcriptase	19748778
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	100000.0	nM	4.0	Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells	19748778

PubMed	DOI	Target Context	# Activities
19748778	10.1016/j.bmcl.2009.08.080	Unchecked	11
19748778	10.1016/j.bmcl.2009.08.080	Human immunodeficiency virus	2
19748778	10.1016/j.bmcl.2009.08.080	No relevant target	1
19748778	10.1016/j.bmcl.2009.08.080	ADMET	1
19748778	10.1016/j.bmcl.2009.08.080	Liver microsomes	1
19748778	10.1016/j.bmcl.2009.08.080	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine