Compound Detail

CHEMBL4130102

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CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1N1CCCCS1(=O)=O)c(O)c2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4130102
Phase	Preclinical
Structure Type	MOL
InChI Key	SPQKOMZYUIKCAR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.5

MW (Da)

1.21

ALogP

HBA

HBD

130.8

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.7

IC50 1 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 integrase CHEMBL3471	EC50	8.7	8.425	2.0	2
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	8.05	8.05	9.0	1

Parameter	Value	Units	Species
CL	38.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 integrase	EC50	=	2.0	nM	8.7	Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in ...	29779976
Human immunodeficiency virus type 1 integrase	EC50	=	7.0	nM	8.15	Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in ...	29779976
Human immunodeficiency virus type 1 integrase	IC50	=	9.0	nM	8.05	Inhibition of HIV1 integrase strand transfer activity	29779976

PubMed	DOI	Target Context	# Activities
29779976	10.1016/j.bmcl.2018.05.027	Human immunodeficiency virus type 1 integrase	3
29779976	10.1016/j.bmcl.2018.05.027	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine