Compound Detail

CHEMBL5271451

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C=C(C)[C@@H]1CC[C@]2(NCCC3(O)CCN(S(C)(=O)=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5271451
Phase	Preclinical
Structure Type	MOL
InChI Key	VNJDWPYWLXHZHK-USONSBQLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

771.1

MW (Da)

8.85

ALogP

HBA

HBD

106.9

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 5 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	8.59	8.13	2.6	3
Unchecked CHEMBL612545	EC50	8.59	7.98	2.6	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	2.6	nM	8.59	Antiviral activity against wild type HIV-1 NLRepRlucP373S infected in human MT2 ...	36441509
Unchecked	EC50	=	2.56	nM	8.59	HIV Cell Culture Assay: MT-2 cells and 293T cells were obtained from the NIH AID...	-
Human immunodeficiency virus 1	EC50	=	8.3	nM	8.08	Antiviral activity against wild type HIV-1 NLRepRlucP373S harboring T332S/V362I/...	36441509
Human immunodeficiency virus 1	EC50	=	19.0	nM	7.72	Antiviral activity against wild type HIV-1 NLRepRlucP373S infected in human MT2 ...	36441509
Unchecked	EC50	=	43.1	nM	7.37	HIV Cell Culture Assay: MT-2 cells and 293T cells were obtained from the NIH AID...	-

PubMed	DOI	Target Context	# Activities
36441509	10.1021/acs.jmedchem.2c01618	Human immunodeficiency virus 1	3
36441509	10.1021/acs.jmedchem.2c01618	Unchecked	1
36441509	10.1021/acs.jmedchem.2c01618	MT2	1

Data from ChEMBL 36 via Core Engine