Compound Detail

CHEMBL105459

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CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL105459
Phase	Preclinical
Structure Type	MOL
InChI Key	QHMBKCCJSCSGHG-BQXGFVACSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

614.7

MW (Da)

0.65

ALogP

HBA

HBD

175.3

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C32H46N4O8
MW	614.74
Aromatic Rings	2
Heavy Atoms	44
NP-Likeness	0.10

Activity Summary

Ki 7 meas. best 9.4

Kd 4 meas. best 8.53

IC50 1 meas. best 7.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 protease CHEMBL243	Ki	9.4	9.25	0.4	6
Protease CHEMBL2366517	Kd	8.53	8.34	3.0	3
Human immunodeficiency virus type 1 protease CHEMBL243	Kd	7.97	7.97	10.8	1
Human immunodeficiency virus type 1 protease CHEMBL243	IC50	7.82	7.82	15.0	1
Plasmepsin II CHEMBL4414	Ki	5.42	5.42	3800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 protease	Ki	=	0.4	nM	9.4	Inhibition constant against HIV-1 Protease	12459011
Human immunodeficiency virus type 1 protease	Ki	=	0.4	nM	9.4	Inhibitory activity against purified HIV-1 protease expressed in Escherichia col...	9748353
Human immunodeficiency virus type 1 protease	Ki	=	0.4	nM	9.4	Inhibitory activity against HIV-1 protease expressed in Escherichia coli	10508432
Human immunodeficiency virus type 1 protease	Ki	=	0.8	nM	9.1	Inhibitory concentration against HIV-1 protease	11543677
Human immunodeficiency virus type 1 protease	Ki	=	0.8	nM	9.1	Inhibitory activity against HIV protease expressed in Escherichia coli	11585445
Human immunodeficiency virus type 1 protease	Ki	=	0.8	nM	9.1	Inhibitory activity against HIV-1 protease (Escherichia coli)	11585446
Protease	Kd	=	2.97	nM	8.53	Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor int...	22743085
Protease	Kd	=	3.0	nM	8.52	Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor int...	22743085
Human immunodeficiency virus type 1 protease	Kd	=	10.8	nM	7.97	Equilibrium constant for the interaction between inhibitor and HIV-1 Protease	12459011
Protease	Kd	=	10.8	nM	7.97	Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor int...	22743085
Human immunodeficiency virus type 1 protease	IC50	=	15.0	nM	7.82	inhibitory activity against purified HIV-1 protease in a standardized spectropho...	9748353
Plasmepsin II	Ki	=	3800.0	nM	5.42	Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falcipa...	14695825

Literature References

PubMed	DOI	Target Context	# Activities
11543677	10.1021/jm001134q	Human immunodeficiency virus type 1 protease	5
12459011	10.1021/jm0208370	Human immunodeficiency virus type 1 protease	4
10508432	10.1021/jm9910371	MT4	3
22743085	10.1016/j.bmc.2012.05.070	Protease	3
9748353	10.1021/jm970777b	Human immunodeficiency virus type 1 protease	2
11585446	10.1021/jm0011171	MT4	2
9748353	10.1021/jm970777b	MT4	1
10508432	10.1021/jm9910371	Human immunodeficiency virus type 1 protease	1
11543677	10.1021/jm001134q	Human immunodeficiency virus 1	1
11585445	10.1021/jm0011169	Human immunodeficiency virus type 1 protease	1
11585445	10.1021/jm0011169	Human immunodeficiency virus 1	1
14695825	10.1021/jm030933g	Unchecked	1
14695825	10.1021/jm030933g	Plasmepsin II	1
14695825	10.1021/jm030933g	Cathepsin D	1
14695825	10.1021/jm030933g	Plasmodium falciparum	1
11585446	10.1021/jm0011171	Human immunodeficiency virus type 1 protease	1

Data from ChEMBL 36 via Core Engine