Compound Detail

CHEMBL3350189

Enter ChEMBL ID:

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

CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3350189
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTKCGLWIXHAITR-JIFWBGJESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

812.0

MW (Da)

4.36

ALogP

HBA

HBD

207.7

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.7

IC50 4 meas. best 7.52

Kd 1 meas. best 9.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 protease CHEMBL243	Kd	9.31	9.31	0.5	1
Renin CHEMBL286	Ki	8.7	8.7	2.0	1
Human immunodeficiency virus type 1 protease CHEMBL243	Ki	8.55	8.55	2.8	1
Human rhinovirus A protease CHEMBL2857	Ki	7.52	7.52	30.0	1
Human immunodeficiency virus type 2 pol protein CHEMBL5074	IC50	7.52	7.52	30.0	1
Human immunodeficiency virus 1 CHEMBL378	IC50	7.3	7.3	50.2	1
Cathepsin E CHEMBL3092	Ki	6.85	6.85	142.0	1
CV-1 CHEMBL613507	IC50	6.7	6.7	200.0	1
Pepsin A CHEMBL2714	Ki	6.58	6.58	265.0	1
Human immunodeficiency virus type 1 protease CHEMBL243	IC50	6.12	6.12	750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 protease	Kd	=	0.484	nM	9.31	Equilibrium constant for the interaction between inhibitor and HIV-1 Protease	12459011
Renin	Ki	=	2.0	nM	8.7	Compound was evaluated for aspartyl protease inhibition selectivity relative to ...	-
Human immunodeficiency virus type 1 protease	Ki	=	2.8	nM	8.55	Inhibition constant against HIV-1 Protease	12459011
Human immunodeficiency virus type 2 pol protein	IC50	=	30.0	nM	7.52	Inhibition of HIV-2 protease in 5%DMSO	1527792
Human rhinovirus A protease	Ki	=	30.0	nM	7.52	Tested for the inhibition of HIV-2 protease	-
Human immunodeficiency virus 1	IC50	=	50.2	nM	7.3	Tested for the inhibition of p24 production in HIV-1 IIIB infected human periphe...	8355256
Cathepsin E	Ki	=	142.0	nM	6.85	Compound was evaluated for aspartyl protease inhibition selectivity relative to ...	-
CV-1	IC50	=	200.0	nM	6.7	Antiviral efficacy measured by a hybrid HIV-l/vaccinia virus infected monkey cel...	-
Pepsin A	Ki	=	265.0	nM	6.58	Compound was evaluated for aspartyl protease inhibition selectivity relative to ...	-
Human immunodeficiency virus type 1 protease	IC50	=	750.0	nM	6.12	Inhibition of HIV-1 protease in 10% fetal calf serum(FCS)	1527792

PubMed	DOI	Target Context	# Activities
8295217	10.1021/jm00028a013	ADMET	6
12459011	10.1021/jm0208370	Human immunodeficiency virus type 1 protease	4
1527792	10.1021/jm00096a020	Human immunodeficiency virus type 1 protease	2
8355256	10.1021/jm00069a018	Human immunodeficiency virus 1	2
-	10.1016/S0960-894X(00)80673-3	CV-1	2
8295217	10.1021/jm00028a013	CV-1	1
8295217	10.1021/jm00028a013	Human immunodeficiency virus type 1 protease	1
1875332	10.1021/jm00112a001	Human immunodeficiency virus type 1 protease	1
1875334	10.1021/jm00112a005	Human immunodeficiency virus type 1 protease	1
-	10.1016/S0960-894X(00)80673-3	Human immunodeficiency virus type 1 protease	1
1527792	10.1021/jm00096a020	NON-PROTEIN TARGET	1
-	10.1016/S0960-894X(00)80673-3	Human rhinovirus A protease	1
-	10.1016/S0960-894X(00)80673-3	Renin	1
-	10.1016/S0960-894X(00)80673-3	Pepsin A	1
-	10.1016/S0960-894X(00)80673-3	Cathepsin D	1
-	10.1016/S0960-894X(00)80673-3	Cathepsin E	1
8355256	10.1021/jm00069a018	Human immunodeficiency virus type 1 protease	1
1527792	10.1021/jm00096a020	Human immunodeficiency virus type 2 pol protein	1

Data from ChEMBL 36 via Core Engine