Compound Detail

CHEMBL4756268

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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(CCC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4756268
Phase	Preclinical
Structure Type	MOL
InChI Key	VPFDJYDFKGJMOA-DSGLMGOJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

699.1

MW (Da)

8.53

ALogP

HBA

HBD

86.7

PSA (Å²)

0.22

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	8.078	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 wild type HIV-1 NL4-3 infected in MT-2 cells assessed...	33508465
Human immunodeficiency virus 1	EC50	=	1.6	nM	8.8	Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag V3621/V370A muta...	33508465
Human immunodeficiency virus 1	EC50	=	2.3	nM	8.64	Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag AV370 mutant inf...	33508465
Human immunodeficiency virus 1	EC50	=	6.8	nM	8.17	Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed...	33508465
Human immunodeficiency virus 1	EC50	=	1290.0	nM	5.89	Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag A364V mutant inf...	33508465

PubMed	DOI	Target Context	# Activities
33508465	10.1016/j.bmcl.2021.127823	Human immunodeficiency virus 1	5
33508465	10.1016/j.bmcl.2021.127823	MT2	1

Data from ChEMBL 36 via Core Engine