Compound Detail

CHEMBL5413691

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CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CN(C[C@H](CC(C)C)NC(=O)CN(C[C@H](CCC(=O)O)NC(=O)CN(C[C@@H](NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@H](Cc1ccc(O)cc1)NC(=O)CN(C[C@H](CCC(=O)O)NC(=O)CN(C[C@@H](NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C[C@H](CCC(=O)O)NC(=O)CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C[C@H](CCSC)NC(C)=O)S(=O)(=O)c1ccc(OC)cc1)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)[C@H](C)CC)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)[C@H](C)CC)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1)S(=O)(=O)CC(C)C)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5413691
Phase	Preclinical
Structure Type	MOL
InChI Key	SIEYMSQTICWOBT-VJFZEJEASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

4278.5

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C187H303N33O53S13
MW	4278.53

Activity Summary

IC50 8 meas. best 7.22

Kd 1 meas. best 6.17

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	IC50	7.22	6.9488	60.4	8
Envelope glycoprotein gp160 CHEMBL6181	Kd	6.17	6.17	670.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	IC50	=	60.4	nM	7.22	Antiviral activity against HIV1 CRF02_AG Clone 278 clinical isolate infected in ...	37706450
Human immunodeficiency virus 1	IC50	=	61.0	nM	7.21	Antiviral activity against HIV1 QA013.701.ENV.M12 clinical isolate infected in h...	37706450
Human immunodeficiency virus 1	IC50	=	64.7	nM	7.19	Antiviral activity against HIV1 CRF02_AG Clone 33 clinical isolate infected in h...	37706450
Human immunodeficiency virus 1	IC50	=	85.3	nM	7.07	Antiviral activity against HIV1 QD435.100MENV.E1 clinical isolate infected in hu...	37706450
Human immunodeficiency virus 1	IC50	=	84.4	nM	7.07	Antiviral activity against HIV1 Q259env.w6 clinical isolate infected in human TZ...	37706450
Human immunodeficiency virus 1	IC50	=	88.8	nM	7.05	Antiviral activity against HIV1 R5 IIIB US4/GS 007 (91US_4) clinical isolate inf...	37706450
Human immunodeficiency virus 1	IC50	=	180.0	nM	6.75	Antiviral activity against HIV1 IIIB infected in human MT2 cells assessed as inh...	37706450
Envelope glycoprotein gp160	Kd	=	670.0	nM	6.17	Binding affinity to HIV1 GP41 using GP41 NHR derived N36 peptide assessed as bin...	37706450
Human immunodeficiency virus 1	IC50	=	940.2	nM	6.03	Antiviral activity against HIV1 X4 IIIB MN/H9 (84US_MNp) clinical isolate infect...	37706450

Literature References

PubMed	DOI	Target Context	# Activities
37706450	10.1021/acs.jmedchem.3c01412	Human immunodeficiency virus 1	8
37706450	10.1021/acs.jmedchem.3c01412	ADMET	5
37706450	10.1021/acs.jmedchem.3c01412	Envelope glycoprotein gp160	2
37706450	10.1021/acs.jmedchem.3c01412	MT2	1

Data from ChEMBL 36 via Core Engine