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Compound Detail

CHEMBL4788357

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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)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4788357
Phase Preclinical
Structure Type MOL
InChI Key OYEQHDGNGQYUDT-GXGRAQDDSA-N
1
Targets
11
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

695.1
MW (Da)
8.06
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H66N2O4S
MW 695.07
Aromatic Rings 0
Heavy Atoms 49
NP-Likeness 1.43

Activity Summary

EC50 11 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.22 8.7382 0.6 11

Pharmacokinetic Data

Parameter Value Units Species
AUC 8931.65 ng.hr.mL-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.6 nM 9.22 Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed... 33508465
Human immunodeficiency virus 1 EC50 = 0.6 nM 9.22 Antiviral activity against HIV1 wild type NL (4 to 3) infected in human MT2 cell... 36044257
Human immunodeficiency virus 1 EC50 = 0.6 nM 9.22 Antiviral activity against wild type HIV 1 NL4-3 37583823
Human immunodeficiency virus 1 EC50 = 0.7 nM 9.15 Antiviral activity against HIV 1 harbouring V370A mutant 37583823
Human immunodeficiency virus 1 EC50 = 0.8 nM 9.1 Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag V370A mutant inf... 33508465
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV 1 harbouring deltaV370 mutant 37583823
Human immunodeficiency virus 1 EC50 = 2.1 nM 8.68 Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag AV370 mutant inf... 33508465
Human immunodeficiency virus 1 EC50 = 2.1 nM 8.68 Antiviral activity against HIV1 harbouring deltaV370/T371A mutant infected in hu... 36044257
Human immunodeficiency virus 1 EC50 = 8.9 nM 8.05 Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed... 33508465
Human immunodeficiency virus 1 EC50 = 8.9 nM 8.05 Antiviral activity against HIV1 wild type NL (4 to 3) infected in human MT2 cell... 36044257
Human immunodeficiency virus 1 EC50 = 9.0 nM 8.05 Antiviral activity against wild type HIV 1 in presence of human serum albumin 37583823

Literature References

PubMed DOI Target Context # Activities
33508465 10.1016/j.bmcl.2021.127823 Human immunodeficiency virus 1 4
37583823 10.1021/acsmedchemlett.3c00279 Human immunodeficiency virus 1 4
36044257 10.1021/acs.jmedchem.2c00879 Human immunodeficiency virus 1 3
33508465 10.1016/j.bmcl.2021.127823 MT2 1
36044257 10.1021/acs.jmedchem.2c00879 Unchecked 1
36044257 10.1021/acs.jmedchem.2c00879 MT2 1
36044257 10.1021/acs.jmedchem.2c00879 ADMET 1

Data from ChEMBL 36 via Core Engine