Compound Detail

CHEMBL82986

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O=C(NCc1ccc(O)c(O)c1O)c1ccc2ccc(C(=O)O)c(O)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL82986
Phase	Preclinical
Structure Type	MOL
InChI Key	IITSQEXMDOMDMJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.3

MW (Da)

1.69

ALogP

HBA

HBD

160.2

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	5.82	5.82	1500.0	1
Molecular identity unknown CHEMBL612546	IC50	5.82	5.82	1500.0	1
Human immunodeficiency virus 1 CHEMBL378	IC50	5.4	5.4	4000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 integrase	IC50	=	1500.0	nM	5.82	In vitro inhibition of recombinant integrase activity in a standard 3'-processin...	15109635
Molecular identity unknown	IC50	=	1500.0	nM	5.82	Inhibition of HIV-1 integrase	33609889
Human immunodeficiency virus 1	IC50	=	4000.0	nM	5.4	Inhibition of particle production in de novo infection assay of HIV infected CEM...	15109635

PubMed	DOI	Target Context	# Activities
15109635	10.1016/j.bmcl.2004.03.005	Human immunodeficiency virus type 1 integrase	1
15109635	10.1016/j.bmcl.2004.03.005	Human immunodeficiency virus 1	1
15109635	10.1016/j.bmcl.2004.03.005	CCRF-CEM	1
33609889	10.1016/j.ejmech.2021.113220	Molecular identity unknown	1

Data from ChEMBL 36 via Core Engine