Compound Detail

CHEMBL417953

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NCCCCCCCCCCCCNc1ccn(C2CCC(CO)O2)c(=O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL417953
Phase	Preclinical
Structure Type	MOL
InChI Key	NIVSTOPDMRKWBH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.6

MW (Da)

3.18

ALogP

HBA

HBD

102.4

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 5.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	EC50	5.54	5.435	2900.0	2
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	EC50	5.11	5.11	7800.0	1
MT4 CHEMBL388	EC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	EC50	=	2900.0	nM	5.54	Effective concentration required to achieve 50% inhibition of HIV-1 IIIB multipl...	10821705
ADMET	EC50	=	4700.0	nM	5.33	Effective concentration required to achieve 50% inhibition of HIV-2 D194 multipl...	10821705
Human immunodeficiency virus type 1 reverse transcriptase	EC50	=	7800.0	nM	5.11	Effective concentration required to achieve 50% inhibition of HIV-1 LAI replicat...	10821705
MT4	EC50	=	100000.0	nM	4.0	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

Data from ChEMBL 36 via Core Engine