Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4789757

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=C(C)[C@@H]1CC[C@]2(NCCN3CCC(S(C)(=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 CHEMBL4789757
Phase Preclinical
Structure Type MOL
InChI Key MSZAZDVLKDIIKY-ACEMAYRDSA-N
1
Targets
10
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

723.1
MW (Da)
8.84
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.24
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 C44H70N2O4S
MW 723.12
Aromatic Rings 0
Heavy Atoms 51
NP-Likeness 1.50

Activity Summary

EC50 10 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.57 8.003 2.7 10

Pharmacokinetic Data

Parameter Value Units Species
AUC 6639.69 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 = 2.7 nM 8.57 Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag AV370 mutant inf... 33508465
Human immunodeficiency virus 1 EC50 = 2.7 nM 8.57 Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed... 33508465
Human immunodeficiency virus 1 EC50 = 2.7 nM 8.57 Antiviral activity against HIV1 wild type NL (4 to 3) infected in human MT2 cell... 36044257
Human immunodeficiency virus 1 EC50 = 2.7 nM 8.57 Antiviral activity against HIV1 harbouring deltaV370/T371A mutant infected in hu... 36044257
Human immunodeficiency virus 1 EC50 = 4.9 nM 8.31 Antiviral activity against HIV1 wild type NL (4 to 3) infected in human MT2 cell... 36044257
Human immunodeficiency virus 1 EC50 = 5.0 nM 8.3 Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed... 33508465
Human immunodeficiency virus 1 EC50 = 14.7 nM 7.83 Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag V3621/V370A muta... 33508465
Human immunodeficiency virus 1 EC50 = 14.7 nM 7.83 Antiviral activity against HIV1 harbouring V362I/V370A mutant infected in human ... 36044257
Human immunodeficiency virus 1 EC50 = 18.8 nM 7.73 Antiviral activity against HIV1 harbouring T332S/V362I/prR41G mutant infected in... 36044257
Human immunodeficiency virus 1 EC50 = 1800.0 nM 5.75 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 Human immunodeficiency virus 1 5
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