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Compound Detail

CHEMBL5429297

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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)CC(C)C)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 CHEMBL5429297
Phase Preclinical
Structure Type MOL
InChI Key LIZFGEZPHBFYSS-KGXNDDBNSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

4228.5
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C184H305N33O52S13
MW 4228.51

Activity Summary

IC50 8 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.33 6.9163 46.7 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 46.7 nM 7.33 Antiviral activity against HIV1 QA013.701.ENV.M12 clinical isolate infected in h... 37706450
Human immunodeficiency virus 1 IC50 = 81.3 nM 7.09 Antiviral activity against HIV1 X4 IIIB MN/H9 (84US_MNp) clinical isolate infect... 37706450
Human immunodeficiency virus 1 IC50 = 84.9 nM 7.07 Antiviral activity against HIV1 QD435.100MENV.E1 clinical isolate infected in hu... 37706450
Human immunodeficiency virus 1 IC50 = 87.8 nM 7.06 Antiviral activity against HIV1 R5 IIIB US4/GS 007 (91US_4) clinical isolate inf... 37706450
Human immunodeficiency virus 1 IC50 = 89.0 nM 7.05 Antiviral activity against HIV1 CRF02_AG Clone 278 clinical isolate infected in ... 37706450
Human immunodeficiency virus 1 IC50 = 123.8 nM 6.91 Antiviral activity against HIV1 CRF02_AG Clone 33 clinical isolate infected in h... 37706450
Human immunodeficiency virus 1 IC50 = 154.0 nM 6.81 Antiviral activity against HIV1 Q259env.w6 clinical isolate infected in human TZ... 37706450
Human immunodeficiency virus 1 IC50 = 980.0 nM 6.01 Antiviral activity against HIV1 IIIB infected in human MT2 cells assessed as inh... 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 MT2 1

Data from ChEMBL 36 via Core Engine