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Compound Detail

CHEMBL4758648

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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=CC7(C6)CC(C(=O)O)C7)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758648
Phase Preclinical
Structure Type MOL
InChI Key KDEXGSHEOQILMD-HHCLQOGASA-N
1
Targets
11
Activities
1
Assay Types
8
PK Parameters
7
Publications
0
Known Names

Molecular Properties

707.1
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 C43H66N2O4S
MW 707.08
Aromatic Rings 0
Heavy Atoms 50
NP-Likeness 1.39

Activity Summary

EC50 11 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.82 7.8436 1.5 11

Pharmacokinetic Data

Parameter Value Units Species
AUC 0.009546 ng.hr.mL-1 Rattus norvegicus
AUC 8294.05 ng.hr.mL-1 Rattus norvegicus
CL 2.9 mL.min-1.kg-1 Rattus norvegicus
Cmax 0.0009 nM Rattus norvegicus
F 32.0 % Rattus norvegicus
T1/2 1.15 hr Homo sapiens
T1/2 2.0 hr Rattus norvegicus
Tmax 6.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1.5 nM 8.82 Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed... 33508465
Human immunodeficiency virus 1 EC50 = 1.5 nM 8.82 Antiviral activity against HIV1 wild type NL (4 to 3) infected in human MT2 cell... 36044257
Human immunodeficiency virus 1 EC50 = 1.6 nM 8.8 Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag V370A mutant inf... 33508465
Human immunodeficiency virus 1 EC50 = 5.8 nM 8.24 Antiviral activity against HIV1 harbouring deltaV370/T371A mutant infected in hu... 36044257
Human immunodeficiency virus 1 EC50 = 5.9 nM 8.23 Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag AV370 mutant inf... 33508465
Human immunodeficiency virus 1 EC50 = 7.0 nM 8.15 Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed... 33508465
Human immunodeficiency virus 1 EC50 = 7.0 nM 8.15 Antiviral activity against HIV1 wild type NL (4 to 3) infected in human MT2 cell... 36044257
Human immunodeficiency virus 1 EC50 = 49.0 nM 7.31 Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag V3621/V370A muta... 33508465
Human immunodeficiency virus 1 EC50 = 48.5 nM 7.31 Antiviral activity against HIV1 harbouring V362I/V370A mutant infected in human ... 36044257
Human immunodeficiency virus 1 EC50 = 363.0 nM 6.44 Antiviral activity against HIV1 harbouring T332S/V362I/prR41G mutant infected in... 36044257
Human immunodeficiency virus 1 EC50 = 980.0 nM 6.01 Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag A364V mutant inf... 33508465

Literature References

PubMed DOI Target Context # Activities
33508465 10.1016/j.bmcl.2021.127823 ADMET 8
33508465 10.1016/j.bmcl.2021.127823 Human immunodeficiency virus 1 6
36044257 10.1021/acs.jmedchem.2c00879 Human immunodeficiency virus 1 5
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