Compound Detail

CHEMBL176239

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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NNCCO)[nH]c3ccc(Cl)cc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL176239
Phase	Preclinical
Structure Type	MOL
InChI Key	XAOANWPRTZIZKN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.9

MW (Da)

2.50

ALogP

HBA

HBD

111.3

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 8 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	9.0	9.0	1.0	1
MT4 CHEMBL388	EC50	9.0	7.4343	1.0	7

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MT4	EC50	=	1.0	nM	9.0	Protection of infected MT-4 cells from wtIIIB-HIV-1-induced cytopathogenicity	15634015
MT4	EC50	=	1.0	nM	9.0	Concentration required for 50% protection of infected MT-4 cells from wtIIIB-HIV...	15634015
MT4	EC50	=	1.0	nM	9.0	Concentration required for 50% protection of infected MT-4 cells from wtIIIB-HIV...	15634015
Human immunodeficiency virus 1	EC50	=	1.0	nM	9.0	Antiviral activity against HIV1	16722636
MT4	EC50	=	30.0	nM	7.52	Concentration required to achieve 50% protection of infected MT-4 cells from Y18...	15634015
MT4	EC50	=	30.0	nM	7.52	Compound concentration required to achieve 50% protection of infected MT-4 cells...	15634015
MT4	EC50	=	10000.0	nM	5.0	Concentration required to achieve 50% protection of infected MT-4 cells from K10...	15634015
MT4	EC50	=	10000.0	nM	5.0	Compound concentration required to achieve 50% protection of infected MT-4 cells...	15634015

PubMed	DOI	Target Context	# Activities
15634015	10.1021/jm040854k	MT4	7
15634015	10.1021/jm040854k	C8166	4
16722636	10.1021/jm0512490	Human immunodeficiency virus 1	1

Data from ChEMBL 36 via Core Engine