Compound Detail

CHEMBL22164

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CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL22164
Phase	Preclinical
Structure Type	MOL
InChI Key	HALPINAQGOXQAN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

362.5

MW (Da)

5.62

ALogP

HBA

HBD

50.4

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 7.5

IC50 4 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human rhinovirus A protease CHEMBL2857	Ki	7.5	7.5	32.0	1
Human immunodeficiency virus type 1 protease CHEMBL243	Ki	7.42	7.42	38.0	6
Human immunodeficiency virus type 1 protease CHEMBL243	IC50	5.52	5.52	3000.0	2
Human immunodeficiency virus 1 CHEMBL378	IC50	5.52	5.52	3000.0	2

Parameter	Value	Units	Species
CL	0.7	mL.min-1.kg-1	Canis lupus familiaris
CL	0.8	mL.min-1.kg-1	Rattus norvegicus
F	45.0	%	Canis lupus familiaris
F	76.0	%	Rattus norvegicus
T1/2	6.0	hr	Canis lupus familiaris
T1/2	4.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human rhinovirus A protease	Ki	=	32.0	nM	7.5	Tested for the binding affinity against HIV-2 Protease	7932546
Human immunodeficiency virus type 1 protease	Ki	=	38.0	nM	7.42	Tested for inhibition of HIV protease	8893827
Human immunodeficiency virus type 1 protease	Ki	=	38.0	nM	7.42	Binding affinity towards HIV protease	8691434
Human immunodeficiency virus type 1 protease	Ki	=	38.0	nM	7.42	Tested for the binding affinity against HIV-1 Protease	7932546
Human immunodeficiency virus type 1 protease	Ki	=	38.0	nM	7.42	Compound was evaluated for in vitro inhibition of human immunodeficiency virus t...	9871742
Human immunodeficiency virus type 1 protease	Ki	=	38.0	nM	7.42	Binding affinity to HIV-1 protease assessed as inhibition constant	27484512
Human immunodeficiency virus type 1 protease	Ki	=	38.0	nM	7.42	Inhibition of HIV-1 protease expressed in Escherichia coli incubated for 90 mins...	37393791
Human immunodeficiency virus type 1 protease	IC50	=	3000.0	nM	5.52	Tested for inhibition of HIV protease	8893827
Human immunodeficiency virus type 1 protease	IC50	=	3000.0	nM	5.52	Compound was evaluated for in vitro inhibition of human immunodeficiency virus t...	9871742
Human immunodeficiency virus 1	IC50	=	3000.0	nM	5.52	Antiviral activity against HIV-1	27484512
Human immunodeficiency virus 1	IC50	=	3000.0	nM	5.52	Antiviral activity against HIV-1 IIIB infected in human MT4 cells incubated for ...	37393791

PubMed	DOI	Target Context	# Activities
7932546	10.1021/jm00046a002	Canis familiaris	3
7932546	10.1021/jm00046a002	Rattus norvegicus	3
7932546	10.1021/jm00046a002	Human immunodeficiency virus type 1 protease	2
9871742	10.1016/s0960-894x(98)00197-8	Human immunodeficiency virus type 1 protease	2
7932546	10.1021/jm00046a002	ADMET	2
8893827	10.1021/jm960541s	Human immunodeficiency virus type 1 protease	2
7932546	10.1021/jm00046a002	Cathepsin E	1
37393791	10.1016/j.ejmech.2023.115586	Human immunodeficiency virus 1	1
37393791	10.1016/j.ejmech.2023.115586	Human immunodeficiency virus type 1 protease	1
27484512	10.1016/j.ejmech.2016.07.056	Human immunodeficiency virus 1	1
27484512	10.1016/j.ejmech.2016.07.056	Human immunodeficiency virus type 1 protease	1
7932546	10.1021/jm00046a002	NON-PROTEIN TARGET	1
7932546	10.1021/jm00046a002	H9	1
7932546	10.1021/jm00046a002	MT4	1
7932546	10.1021/jm00046a002	Cathepsin D	1
7932546	10.1021/jm00046a002	Pepsin A	1
7932546	10.1021/jm00046a002	Beta-secretase 1	1
7932546	10.1021/jm00046a002	Renin	1
7932546	10.1021/jm00046a002	Human rhinovirus A protease	1
8691434	10.1021/jm950888f	Human immunodeficiency virus type 1 protease	1

Data from ChEMBL 36 via Core Engine