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Compound Detail

CHEMBL4792897

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

Basic Information

ChEMBL ID CHEMBL4792897
Phase Preclinical
Structure Type MOL
InChI Key OYEQHDGNGQYUDT-AMIMLOJISA-N
1
Targets
9
Activities
1
Assay Types
7
PK Parameters
4
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 9 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.05 8.3967 0.9 9

Pharmacokinetic Data

Parameter Value Units Species
AUC 0.01098 ng.hr.mL-1 Rattus norvegicus
CL 4.3 mL.min-1.kg-1 Rattus norvegicus
Cmax 0.0011 nM Rattus norvegicus
F 58.0 % Rattus norvegicus
T1/2 0.9667 hr Homo sapiens
T1/2 2.0 hr Rattus norvegicus
Tmax 2.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.9 nM 9.05 Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed... 33508465
Human immunodeficiency virus 1 EC50 = 1.3 nM 8.89 Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag V370A mutant inf... 33508465
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against wild type HIV 1 NL4-3 37583823
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against HIV 1 harbouring deltaV370 mutant 37583823
Human immunodeficiency virus 1 EC50 = 3.1 nM 8.51 Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag AV370 mutant inf... 33508465
Human immunodeficiency virus 1 EC50 = 5.0 nM 8.3 Antiviral activity against wild type HIV 1 in presence of human serum albumin 37583823
Human immunodeficiency virus 1 EC50 = 5.7 nM 8.24 Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed... 33508465
Human immunodeficiency virus 1 EC50 = 15.0 nM 7.82 Antiviral activity against HIV 1 harbouring V362I/V370 mutant 37583823
Human immunodeficiency virus 1 EC50 = 19.0 nM 7.72 Antiviral activity against HIV1 harbouring T332S/V362I/prR41G mutant 37583823

Literature References

PubMed DOI Target Context # Activities
33508465 10.1016/j.bmcl.2021.127823 ADMET 8
37583823 10.1021/acsmedchemlett.3c00279 Human immunodeficiency virus 1 5
33508465 10.1016/j.bmcl.2021.127823 Human immunodeficiency virus 1 4
33508465 10.1016/j.bmcl.2021.127823 MT2 1

Data from ChEMBL 36 via Core Engine