Compound Detail

CHEMBL5277931

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Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3ccccc23)cc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5277931
Phase	Preclinical
Structure Type	MOL
InChI Key	HGSMBBVZYWHGQB-QFIPXVFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.5

MW (Da)

5.77

ALogP

HBA

HBD

59.4

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	7.92	7.92	12.0	1
Human immunodeficiency virus 1 CHEMBL378	IC50	7.51	6.645	31.0	2
Unchecked CHEMBL612545	IC50	7.43	7.43	37.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 integrase	IC50	=	12.0	nM	7.92	Allosteric inhibition of HIV-1 integrase by ELISA based IN-DNA assembly/Strand t...	38942126
Human immunodeficiency virus 1	IC50	=	31.0	nM	7.51	Antiviral activity against late stage HIV-1 assessed as inhibition of viral repl...	37146837
Unchecked	IC50	=	37.0	nM	7.43	Allosteric inhibition of LEDGF binding to HIV integrase by InLEAD assay	37146837
Human immunodeficiency virus 1	IC50	=	1670.0	nM	5.78	Antiviral activity against early stage HIV-1 assessed as disruption of proviral ...	37146837

PubMed	DOI	Target Context	# Activities
37146837	10.1016/j.bmcl.2023.129303	Human immunodeficiency virus 1	3
37146837	10.1016/j.bmcl.2023.129303	Unchecked	1
38942126	10.1016/j.bmcl.2024.129864	Human immunodeficiency virus type 1 integrase	1

Data from ChEMBL 36 via Core Engine