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Compound Detail

CHEMBL4793327

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C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(C(=O)O)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4793327
Phase Preclinical
Structure Type MOL
InChI Key CUJNVUFYFLJPPF-NXLDYXCBSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

739.1
MW (Da)
7.52
ALogP
6
HBA
3
HBD
124.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H66N2O6S
MW 739.08
Aromatic Rings 0
Heavy Atoms 52
NP-Likeness 1.29

Activity Summary

EC50 8 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.41 7.0813 39.2 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 39.2 nM 7.41 Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag V370A mutant inf... 33508465
Human immunodeficiency virus 1 EC50 = 40.1 nM 7.4 Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag AV370 mutant inf... 33508465
Human immunodeficiency virus 1 EC50 = 40.1 nM 7.4 Antiviral activity against HIV1 harbouring deltaV370/T371A mutant infected in hu... 36044257
Human immunodeficiency virus 1 EC50 = 99.0 nM 7.0 Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed... 33508465
Human immunodeficiency virus 1 EC50 = 98.8 nM 7.0 Antiviral activity against HIV1 wild type NL (4 to 3) infected in human MT2 cell... 36044257
Human immunodeficiency virus 1 EC50 = 113.0 nM 6.95 Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag V3621/V370A muta... 33508465
Human immunodeficiency virus 1 EC50 = 113.0 nM 6.95 Antiviral activity against HIV1 harbouring V362I/V370A mutant infected in human ... 36044257
Human immunodeficiency virus 1 EC50 = 292.0 nM 6.54 Antiviral activity against HIV1 harbouring T332S/V362I/prR41G mutant infected in... 36044257

Literature References

PubMed DOI Target Context # Activities
33508465 10.1016/j.bmcl.2021.127823 Human immunodeficiency virus 1 4
36044257 10.1021/acs.jmedchem.2c00879 Human immunodeficiency virus 1 4
33508465 10.1016/j.bmcl.2021.127823 MT2 1
36044257 10.1021/acs.jmedchem.2c00879 MT2 1

Data from ChEMBL 36 via Core Engine