Compound Detail

CHEMBL60982

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C[C@H]1Cn2c(=S)[nH]c3cc([N+](=O)[O-])cc(c32)CN1CC1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL60982
Phase	Preclinical
Structure Type	MOL
InChI Key	HMJBCUKXTBMUNC-VIFPVBQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.4

MW (Da)

3.22

ALogP

HBA

HBD

67.1

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	5.61	5.61	2449.1	1
Human immunodeficiency virus 1 CHEMBL378	IC50	5.61	5.61	2450.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	IC50	=	2450.0	nM	5.61	Concentration required for 50% protection of MT-4 cells against the cytopathic e...	7877144
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	2449.06	nM	5.61	Inhibition of HIV1 reverse transcriptase	18760864
Human immunodeficiency virus 1	IC50	=	2454.71	nM	5.61	Antiviral activity against HIV1 infected in human MT4 cells assessed as protecti...	20110136

PubMed	DOI	Target Context	# Activities
12086483	10.1021/jm010580q	Human immunodeficiency virus type 1 reverse transcriptase	1
12723956	10.1021/jm020271f	Human immunodeficiency virus type 1 reverse transcriptase	1
7877144	10.1021/jm00005a006	Human immunodeficiency virus 1	1
18760864	10.1016/j.ejmech.2008.07.020	Human immunodeficiency virus type 1 reverse transcriptase	1
20110136	10.1016/j.ejmech.2010.01.002	Human immunodeficiency virus 1	1

Data from ChEMBL 36 via Core Engine