Compound Detail

CHEMBL20610

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CCc1c(Sc2cc(C)cc(C)c2)n(CCCCC(=O)NCCCCCCCCCCCCNc2ccn(C3CCC(CO)O3)c(=O)n2)c(=O)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL20610
Phase	Preclinical
Structure Type	MOL
InChI Key	RLKILMJAZQUIFT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

753.0

MW (Da)

6.39

ALogP

HBA

HBD

160.3

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 6.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	EC50	6.37	6.37	430.0	1
ADMET CHEMBL612558	EC50	6.37	6.355	430.0	2
CEM-SS CHEMBL614548	EC50	6.28	6.28	530.0	1
MT4 CHEMBL388	EC50	5.21	5.21	6200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 reverse transcriptase	EC50	=	430.0	nM	6.37	Effective concentration required to achieve 50% inhibition of HIV-1 LAI replicat...	10821705
ADMET	EC50	=	430.0	nM	6.37	Effective concentration required to achieve 50% inhibition of HIV-2 D194 multipl...	10821705
ADMET	EC50	=	460.0	nM	6.34	Effective concentration required to achieve 50% inhibition of HIV-1 IIIB multipl...	10821705
CEM-SS	EC50	=	530.0	nM	6.28	Effective concentration required to achieve 50% inhibition of HIV-1 181C (nevira...	10821705
MT4	EC50	=	6200.0	nM	5.21	Effective concentration required to achieve 50% inhibition of HIV-1 IIIB multipl...	10821705

PubMed	DOI	Target Context	# Activities
10821705	10.1021/jm991125l	ADMET	3
10821705	10.1021/jm991125l	Human immunodeficiency virus type 1 reverse transcriptase	2
10821705	10.1021/jm991125l	MT4	2
10821705	10.1021/jm991125l	CEM-SS	1

Data from ChEMBL 36 via Core Engine