Compound Detail

CHEMBL108775

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O=C(O)C(=O)/C=C(\O)c1ccc(/C(O)=C/C(=O)C(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL108775
Phase	Preclinical
Structure Type	MOL
InChI Key	WQKBCEZAAHZIRJ-OZDSWYPASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

306.2

MW (Da)

0.79

ALogP

HBA

HBD

149.2

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	5.89	5.51	1280.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 integrase	IC50	=	1280.0	nM	5.89	Inhibitory effect on strand transfer of proximal DNA into host DNA in an extrace...	12109903
Human immunodeficiency virus type 1 integrase	IC50	=	1280.0	nM	5.89	Strand transfer inhibitory activity against HIV-1 integrase	16250669
Human immunodeficiency virus type 1 integrase	IC50	=	7200.0	nM	5.14	Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV...	12109903
Human immunodeficiency virus type 1 integrase	IC50	=	7500.0	nM	5.12	Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV...	12109903

PubMed	DOI	Target Context	# Activities
12109903	10.1021/jm020037p	Human immunodeficiency virus type 1 integrase	3
12109903	10.1021/jm020037p	NON-PROTEIN TARGET	2
16250669	10.1021/jm050549e	Human immunodeficiency virus type 1 integrase	1

Data from ChEMBL 36 via Core Engine