Compound Detail

CHEMBL37067

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Cc1c(Sc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL37067
Phase	Preclinical
Structure Type	MOL
InChI Key	FJOBRMRZIMEZQZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.4

MW (Da)

3.17

ALogP

HBA

HBD

64.1

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 7.06

IC50 5 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	EC50	7.06	7.06	88.0	2
Human immunodeficiency virus 1 CHEMBL378	EC50	7.06	7.06	88.0	1
MT4 CHEMBL388	EC50	7.06	7.06	88.0	2
CEM-SS CHEMBL614548	IC50	7.05	7.05	90.0	1
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	6.52	6.46	300.0	2
MT4 CHEMBL388	IC50	6.13	6.13	740.0	1
Human immunodeficiency virus 1 CHEMBL378	IC50	5.15	5.15	7060.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MT4	EC50	=	88.0	nM	7.06	Compound was evaluated for effective concentration required to achieve 50% prote...	7540209
Human immunodeficiency virus 1	EC50	=	88.0	nM	7.06	Effective concentration required for 50% protection of MT-4 cells against the cy...	1469700
Human immunodeficiency virus type 1 reverse transcriptase	EC50	=	88.0	nM	7.06	Inhibition of HIV-1 reverse transcriptase at 37 degree Centigrade	11170624
MT4	EC50	=	88.0	nM	7.06	Concentration of compound required to achieve 50% protection of MT-4 cells again...	2016729
Human immunodeficiency virus type 1 reverse transcriptase	EC50	=	88.0	nM	7.06	Inhibitory concentration against HIV-1 reverse transcriptase	9435895
CEM-SS	IC50	=	90.0	nM	7.05	Effective concentration required to achieve 50% inhibition of HIV-1 multiplicati...	9191961
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	300.0	nM	6.52	Tested for inhibitory concentration on HIV-1 Reverse transcriptase in the presen...	11052800
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	400.0	nM	6.4	Inhibition of HIV-1 reverse transcriptase (RT)	7473595
MT4	IC50	=	740.0	nM	6.13	Effective concentration required to achieve 50% inhibition of HIV-1 multiplicati...	9191961
Human immunodeficiency virus 1	IC50	=	7060.0	nM	5.15	Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote...	24657566

PubMed	DOI	Target Context	# Activities
2016729	10.1021/jm00108a041	MT4	2
7540209	10.1021/jm00012a014	MT4	1
12086483	10.1021/jm010580q	Human immunodeficiency virus type 1 reverse transcriptase	1
9191961	10.1021/jm960765a	CEM-SS	1
9191961	10.1021/jm960765a	MT4	1
9191961	10.1021/jm960765a	CCRF-CEM	1
11052800	10.1021/jm0009437	Human immunodeficiency virus type 1 reverse transcriptase	1
1469700	10.1021/jm00103a009	Human immunodeficiency virus 1	1
1469700	10.1021/jm00103a009	NON-PROTEIN TARGET	1
1469700	10.1021/jm00103a009	MT4	1
11170624	10.1021/jm000255n	Human immunodeficiency virus type 1 reverse transcriptase	1
2016729	10.1021/jm00108a041	Unchecked	1
7473595	10.1021/jm00023a007	Human immunodeficiency virus type 1 reverse transcriptase	1
9435895	10.1021/jm970110p	Human immunodeficiency virus type 1 reverse transcriptase	1
15603974	10.1016/j.bmcl.2004.10.053	Human immunodeficiency virus 1	1
24657566	10.1016/j.ejmech.2014.03.013	Human immunodeficiency virus 1	1

Data from ChEMBL 36 via Core Engine