Compound Detail

CHEMBL5078837

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CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5078837
Phase	Preclinical
Structure Type	MOL
InChI Key	HHVNJGKFVQWDDR-ONWTZPQZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2788.0

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C123H175N33O40S
MW	2788.01

Activity Summary

IC50 1 meas. best 7.5

Kd 1 meas. best 6.27

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Angiotensin-converting enzyme 2 CHEMBL3736	IC50	7.5	7.5	32.0	1
Spike glycoprotein CHEMBL4662936	Kd	6.27	6.27	541.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Angiotensin-converting enzyme 2	IC50	=	32.0	nM	7.5	Inhibition of SARS-COV2 S-RBD binding to human ACE2 expressed in HEK293T cells u...	34328726
Spike glycoprotein	Kd	=	541.0	nM	6.27	Binding affinity to recombinant SARS-COV2 S-RBD incubated for 5 mins by microsca...	34328726

Literature References

PubMed	DOI	Target Context	# Activities
34328726	10.1021/acs.jmedchem.1c00477	Angiotensin-converting enzyme 2	3
34328726	10.1021/acs.jmedchem.1c00477	Spike glycoprotein	1

Data from ChEMBL 36 via Core Engine