Compound Detail

CHEMBL434441

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Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3cncc3C)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL434441
Phase	Preclinical
Structure Type	MOL
InChI Key	DZNFPGXQMQBWRK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.5

MW (Da)

4.91

ALogP

HBA

HBD

65.1

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 8.0

IC50 2 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	EC50	8.0	8.0	10.0	1
C8166 CHEMBL614533	EC50	8.0	7.76	10.0	2
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	7.0	7.0	100.0	1
MT4 CHEMBL388	IC50	4.58	4.58	26000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 reverse transcriptase	EC50	=	10.0	nM	8.0	Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in ...	7504733
C8166	EC50	=	10.0	nM	8.0	Inhibition of syncytia formation in infected C8166-cells	7504733
C8166	EC50	=	30.0	nM	7.52	Inhibition of p24 antigen formation in infected C8166-cells	7504733
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	100.0	nM	7.0	In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)	7504733
MT4	IC50	=	26000.0	nM	4.58	Inhibition of growth in uninfected MT-4 cells in MTM assay	7504733

PubMed	DOI	Target Context	# Activities
7504733	10.1021/jm00076a005	Human immunodeficiency virus type 1 reverse transcriptase	2
7504733	10.1021/jm00076a005	C8166	2
7504733	10.1021/jm00076a005	MT4	1

Data from ChEMBL 36 via Core Engine