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

CHEMBL4788393

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
COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cc2c(C)[nH]c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4788393
Phase Preclinical
Structure Type MOL
InChI Key POQLXWCVLHRHTL-SANMLTNESA-N
3
Targets
8
Activities
3
Assay Types
7
PK Parameters
10
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
4.42
ALogP
3
HBA
2
HBD
74.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N3O3
MW 455.56
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.91

Activity Summary

EC50 5 meas. best 6.2
Kd 2 meas. best 7.33
IC50 1 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Structural capsid protein
CHEMBL2366504
 IC50 7.58 7.58 26.6 1
Structural capsid protein
CHEMBL2366504
 Kd 7.33 6.67 47.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.2 6.14 630.0 3
Human immunodeficiency virus 2
CHEMBL380
 EC50 5.65 5.515 2220.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 2114.6 mL.min-1.g-1 Homo sapiens
CL 1903.1 mL.min-1.kg-1 Homo sapiens
T1/2 6.0 hr Homo sapiens
T1/2 6.0 hr Mus musculus
T1/2 0.01667 hr Homo sapiens
T1/2 0.01167 hr Mus musculus
T1/2 0.01167 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Structural capsid protein IC50 = 26.6 nM 7.58 Competitive binding affinity to HIV-1 NL4.3 hexameric capsid protein assessed as... 38054267
Structural capsid protein Kd = 47.0 nM 7.33 Binding affinity to HIV-1 NL4.3 hexameric capsid protein assessed as dissociatio... 38054267
Human immunodeficiency virus 1 EC50 = 630.0 nM 6.2 Antiviral activity against HIV1 NL4-3 infected in human TZM-GFP cells assessed a... 32438252
Human immunodeficiency virus 1 EC50 = 750.0 nM 6.12 Antiviral activity against HIV-1 IIIB infected in human MT4 cells assessed as pr... 38054267
Human immunodeficiency virus 1 EC50 = 800.0 nM 6.1 Antiviral activity against HIV1 IIIB infected in human MT4 cells assessed as red... 38054267
Structural capsid protein Kd = 969.0 nM 6.01 Binding affinity to HIV-1 NL4.3 monomeric capsid protein assessed as dissociatio... 38054267
Human immunodeficiency virus 2 EC50 = 2220.0 nM 5.65 Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as redu... 38054267
Human immunodeficiency virus 2 EC50 = 4160.0 nM 5.38 Antiviral activity against HIV-2 ROD infected in human MT4 cells assessed as pro... 38054267

Literature References

PubMed DOI Target Context # Activities
38054267 10.1021/acs.jmedchem.3c01647 ADMET 9
38054267 10.1021/acs.jmedchem.3c01647 Structural capsid protein 7
32438252 10.1016/j.ejmech.2020.112427 ADMET 4
38054267 10.1021/acs.jmedchem.3c01647 Human immunodeficiency virus 1 4
38054267 10.1021/acs.jmedchem.3c01647 MT4 2
38054267 10.1021/acs.jmedchem.3c01647 Human immunodeficiency virus 2 2
32438252 10.1016/j.ejmech.2020.112427 Human immunodeficiency virus 1 1
32438252 10.1016/j.ejmech.2020.112427 TZM 1
32438252 10.1016/j.ejmech.2020.112427 Unchecked 1
38054267 10.1021/acs.jmedchem.3c01647 Unchecked 1

Data from ChEMBL 36 via Core Engine