Compound Detail

CHEMBL5395954

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CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5395954
Phase	Preclinical
Structure Type	MOL
InChI Key	OCJIEWHJCBUWTR-GWVTULHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2102.5

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C88H144N30O24S3
MW	2102.51

Activity Summary

IC50 3 meas. best 8.82

Kd 1 meas. best 9.36

Ki 1 meas. best 9.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Angiotensin-converting enzyme 2 CHEMBL3736	Kd	9.36	9.36	0.4	1
Angiotensin-converting enzyme 2 CHEMBL3736	Ki	9.05	9.05	0.9	1
Angiotensin-converting enzyme 2 CHEMBL3736	IC50	8.82	8.74	1.5	3

Pharmacokinetic Data

Parameter	Value	Units	Species
Ka	3.6	10^6/M/s	Homo sapiens
T1/2	0.5	hr	Homo sapiens
T1/2	0.1194	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Angiotensin-converting enzyme 2	Kd	=	0.44	nM	9.36	Binding affinity to human ACE2 assessed as binding constant by surface plasmon r...	37433017
Angiotensin-converting enzyme 2	Ki	=	0.89	nM	9.05	Binding affinity to human ACE2 assessed as inhibition constant by surface plasmo...	37433017
Angiotensin-converting enzyme 2	IC50	=	1.5	nM	8.82	Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate at...	37433017
Angiotensin-converting enzyme 2	IC50	=	2.0	nM	8.7	Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate in...	37433017
Angiotensin-converting enzyme 2	IC50	=	2.0	nM	8.7	Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate at...	37433017

Literature References

PubMed	DOI	Target Context	# Activities
37433017	10.1021/acs.jmedchem.3c00710	Angiotensin-converting enzyme 2	8
37433017	10.1021/acs.jmedchem.3c00710	Angiotensin-converting enzyme	2
37433017	10.1021/acs.jmedchem.3c00710	ADMET	1
37433017	10.1021/acs.jmedchem.3c00710	Unchecked	1

Data from ChEMBL 36 via Core Engine