Compound Detail

CHEMBL58914

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CCc1c(Sc2cc(C)cc(C)c2)n(CCCCC(=O)NCCCCCCCCCCNC(=O)CCn2c(=O)c(C)cn(C3CC(N=[N+]=[N-])C(CO)O3)c2=O)c(=O)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL58914
Phase	Preclinical
Structure Type	MOL
InChI Key	IYDPQFYEVNDKDY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

852.1

MW (Da)

5.07

ALogP

HBA

HBD

235.3

PSA (Å²)

0.03

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	EC50	5.55	5.55	2800.0	1
ADMET CHEMBL612558	EC50	5.26	5.26	5500.0	1
CEM-SS CHEMBL614548	EC50	4.64	4.64	23000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 reverse transcriptase	EC50	=	2800.0	nM	5.55	Effective concentration required to achieve 50% inhibition of HIV-1 LAI replicat...	10821705
ADMET	EC50	=	5500.0	nM	5.26	Effective concentration required to achieve 50% inhibition of HIV-1 IIIB multipl...	10821705
CEM-SS	EC50	=	23000.0	nM	4.64	Effective concentration required to achieve 50% inhibition of HIV-1 181C (nevira...	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