Compound Detail

CHEMBL319139

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CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL319139
Phase	Preclinical
Structure Type	MOL
InChI Key	NVGVZWUORYLPAL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.4

MW (Da)

2.86

ALogP

HBA

HBD

64.1

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 6 meas. best 9.22

IC50 4 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	EC50	9.22	9.22	0.6	1
ADMET CHEMBL612558	EC50	9.22	9.22	0.6	1
CEM-SS CHEMBL614548	IC50	9.22	9.22	0.6	1
MT4 CHEMBL388	IC50	9.0	7.7167	1.0	3
HeLa CHEMBL399	EC50	9.0	8.0375	1.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	EC50	=	0.6	nM	9.22	Effective concentration required to achieve 50% protection of MT-4 cells against...	7636846
Human immunodeficiency virus type 1 reverse transcriptase	EC50	=	0.6	nM	9.22	Inhibitory concentration against HIV-1 reverse transcriptase	9435895
CEM-SS	IC50	=	0.6	nM	9.22	Tested for inhibitory concentration on HIV-I Lai wild type in CEM-SS cell line	11052800
HeLa	EC50	=	1.0	nM	9.0	Compound was tested for its inhibition of HIV-1 induced focus formation in MAGI-...	10579814
HeLa	EC50	=	1.0	nM	9.0	Compound was tested for its inhibition of HIV-1 induced focus formation in MAGI-...	10579814
MT4	IC50	=	1.0	nM	9.0	Anti-HIV-1 activity against LAI strain in MT-4 cells by the MTT method	14643315
HeLa	EC50	=	40.0	nM	7.4	Compound was tested for its inhibition of HIV-1 induced focus formation in MAGI-...	10579814
MT4	IC50	=	40.0	nM	7.4	Anti-HIV-1 activity against K103N strain in MT-4 cells by the MTT method	14643315
HeLa	EC50	=	180.0	nM	6.75	Compound was tested for its inhibition of HIV-1 induced focus formation in MAGI-...	10579814
MT4	IC50	=	180.0	nM	6.75	Anti-HIV-1 activity against Y181C strain, in MT-4 cells by the MTT method	14643315

PubMed	DOI	Target Context	# Activities
10579814	10.1021/jm990192c	HeLa	5
14643315	10.1016/j.bmcl.2003.09.045	MT4	3
11052800	10.1021/jm0009437	CEM-SS	2
11052800	10.1021/jm0009437	Human immunodeficiency virus 1	1
14643315	10.1016/j.bmcl.2003.09.045	NON-PROTEIN TARGET	1
7636846	10.1021/jm00015a008	ADMET	1
7636846	10.1021/jm00015a008	MT4	1
9435895	10.1021/jm970110p	Human immunodeficiency virus type 1 reverse transcriptase	1

Data from ChEMBL 36 via Core Engine