Compound Detail

CHEMBL5414303

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CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(C(C)=O)CC3)c3ccc(C)c(Cl)c3)CC2)cc1)C(N)=O)[C@@H](C)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5414303
Phase	Preclinical
Structure Type	MOL
InChI Key	UDIPOPMEIJDYIA-TXGZDIOSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3972.0

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C178H298ClN43O56
MW	3972.04

Activity Summary

EC50 6 meas. best 10.05

IC50 1 meas. best 7.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	10.05	8.925	0.1	6
C-C chemokine receptor type 5 CHEMBL274	IC50	7.72	7.72	19.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	0.09	nM	10.05	Antiviral activity against HIV-1 Bal-R5 infected in human CEMx174 5.25M7 cells a...	36944281
Human immunodeficiency virus 1	EC50	=	0.33	nM	9.48	Antiviral activity against HIV-1 clinical isolate 97 TH-NP1525 infected in human...	36944281
Human immunodeficiency virus 1	EC50	=	1.21	nM	8.92	Antiviral activity against HIV-1 clinical isolate X4-92UG024 infected in human C...	36944281
Human immunodeficiency virus 1	EC50	=	1.79	nM	8.75	Antiviral activity against HIV-1 clinical isolate R5-91US-4 infected in human CE...	36944281
Human immunodeficiency virus 1	EC50	=	2.75	nM	8.56	Antiviral activity against HIV-1 clinical isolate X4-89BZ167 infected in human C...	36944281
Human immunodeficiency virus 1	EC50	=	16.2	nM	7.79	Antiviral activity against HIV-1 clinical isolate R5-J32228M4 infected in human ...	36944281
C-C chemokine receptor type 5	IC50	=	19.17	nM	7.72	Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expres...	36944281

Literature References

PubMed	DOI	Target Context	# Activities
36944281	10.1016/j.ejmech.2023.115294	Human immunodeficiency virus 1	6
36944281	10.1016/j.ejmech.2023.115294	Envelope glycoprotein gp160	5
36944281	10.1016/j.ejmech.2023.115294	ADMET	3
36944281	10.1016/j.ejmech.2023.115294	C-C chemokine receptor type 5	1

Data from ChEMBL 36 via Core Engine