Compound Detail

CHEMBL275899

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL275899
Phase	Preclinical
Structure Type	MOL
InChI Key	UXCLJNSXDNCIIT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.4

MW (Da)

4.55

ALogP

HBA

HBD

50.4

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 4 meas. best 7.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 protease CHEMBL243	Ki	7.12	7.12	75.0	2
Human rhinovirus A protease CHEMBL2857	Ki	7.12	7.12	75.0	1
Unchecked CHEMBL612545	Ki	7.12	7.12	75.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human rhinovirus A protease	Ki	=	75.0	nM	7.12	Binding affinity against HIV protease	7783120
Human immunodeficiency virus type 1 protease	Ki	=	75.0	nM	7.12	Binding affinity against HIV-1 protease	9089336
Human immunodeficiency virus type 1 protease	Ki	=	75.0	nM	7.12	Binding affinity towards HIV protease was determined	8831779
Unchecked	Ki	=	75.0	nM	7.12	Binding affinity to HIV protease assessed as inhibition constant	27484512

PubMed	DOI	Target Context	# Activities
7783120	10.1021/jm00011a008	Human rhinovirus A protease	1
9089336	10.1021/jm960441m	Human immunodeficiency virus type 1 protease	1
8831779	10.1021/jm960296c	Human immunodeficiency virus type 1 protease	1
27484512	10.1016/j.ejmech.2016.07.056	Unchecked	1

Data from ChEMBL 36 via Core Engine