Compound Detail

CHEMBL3259895

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Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3259895
Phase	Preclinical
Structure Type	MOL
InChI Key	UXIVWMINNPGARX-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.8

MW (Da)

6.57

ALogP

HBA

HBD

59.4

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.11

IC50 1 meas. best 7.22

Kd 1 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	7.22	7.22	60.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	7.11	6.66	78.0	2
Human immunodeficiency virus type 1 integrase CHEMBL3471	Kd	6.82	6.82	150.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 integrase	IC50	=	60.0	nM	7.22	Binding affinity to recombinant HIV-1 integrase catalytic core domain expressed ...	26048795
Human immunodeficiency virus 1	EC50	=	78.0	nM	7.11	Antiviral activity against HIV1 HxB2 harboring integrase A124/T125 mutant by cel...	24900852
Human immunodeficiency virus type 1 integrase	Kd	=	150.0	nM	6.82	Binding affinity to HIV1 integrase by displacement assay	24900852
Human immunodeficiency virus 1	EC50	=	610.0	nM	6.21	Antiviral activity against HIV1 NL4.3 harboring integrase T124/A125 mutant by ce...	24900852

PubMed	DOI	Target Context	# Activities
24900852	10.1021/ml500002n	Human immunodeficiency virus 1	3
24900852	10.1021/ml500002n	Human immunodeficiency virus type 1 integrase	1
26048795	10.1016/j.bmcl.2015.05.011	Human immunodeficiency virus type 1 integrase	1

Data from ChEMBL 36 via Core Engine