Compound Detail

CHEMBL4746346

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C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC7(C6)CC(C(=O)O)(C(=O)O)C7)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4746346
Phase	Preclinical
Structure Type	MOL
InChI Key	WMFFYKNODBAEJB-TYHIRXRVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

751.1

MW (Da)

7.52

ALogP

HBA

HBD

124.0

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	8.89	7.748	1.3	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	1.3	nM	8.89	Antiviral activity against HIV1 wild type NL (4 to 3) infected in human MT2 cell...	36044257
Human immunodeficiency virus 1	EC50	=	13.0	nM	7.89	Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed...	33508465
Human immunodeficiency virus 1	EC50	=	28.8	nM	7.54	Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag V370A mutant inf...	33508465
Human immunodeficiency virus 1	EC50	=	61.1	nM	7.21	Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag AV370 mutant inf...	33508465
Human immunodeficiency virus 1	EC50	=	61.1	nM	7.21	Antiviral activity against HIV1 harbouring deltaV370/T371A mutant infected in hu...	36044257

PubMed	DOI	Target Context	# Activities
33508465	10.1016/j.bmcl.2021.127823	Human immunodeficiency virus 1	3
36044257	10.1021/acs.jmedchem.2c00879	Human immunodeficiency virus 1	2
33508465	10.1016/j.bmcl.2021.127823	MT2	1
36044257	10.1021/acs.jmedchem.2c00879	MT2	1

Data from ChEMBL 36 via Core Engine