Compound Detail

CHEMBL56328

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CCOC(=O)CCn1c(=O)c(C)cn(C2CC(N=[N+]=[N-])C(CO)O2)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL56328
Phase	Preclinical
Structure Type	MOL
InChI Key	DPBMSGQYTGKICH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.4

MW (Da)

0.23

ALogP

HBA

HBD

148.5

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	EC50	6.1	6.1	800.0	1
ADMET CHEMBL612558	EC50	5.68	5.39	2100.0	2
MT4 CHEMBL388	EC50	5.37	5.37	4300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 reverse transcriptase	EC50	=	800.0	nM	6.1	Effective concentration required to achieve 50% inhibition of HIV-1 LAI replicat...	10821705
ADMET	EC50	=	2100.0	nM	5.68	Effective concentration required to achieve 50% inhibition of HIV-1 IIIB multipl...	10821705
MT4	EC50	=	4300.0	nM	5.37	Effective concentration required to achieve 50% inhibition of HIV-1 IIIB multipl...	10821705
ADMET	EC50	=	8000.0	nM	5.1	Effective concentration required to achieve 50% inhibition of HIV-2 D194 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

Data from ChEMBL 36 via Core Engine