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

CHEMBL4436876

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)CN2C(=O)Nc3ccccc3S2(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436876
Phase Preclinical
Structure Type MOL
InChI Key QSPPXZFUUNLFGI-QFIPXVFZSA-N
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

522.6
MW (Da)
2.62
ALogP
6
HBA
2
HBD
125.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N4O6S
MW 522.58
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.19

Activity Summary

EC50 3 meas. best 5.68
IC50 2 meas. best 5.71
Kd 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Structural capsid protein
CHEMBL2366504
 Kd 5.92 5.55 1190.0 2
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.71 5.66 1940.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.68 5.49 2110.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Structural capsid protein Kd = 1190.0 nM 5.92 Binding affinity to HIV1 NL4-3 capsid protein hexamer by SPR analysis 32298111
Human immunodeficiency virus 1 IC50 = 1940.0 nM 5.71 Antiviral activity against HIV1 Env-pseudotyped virus in human U87.CD4.CCR5 targ... 32298111
Human immunodeficiency virus 1 EC50 = 2110.0 nM 5.68 Antiviral activity against HIV1 NL4-3 infected in human TZM-bl cells assessed as... 32298111
Human immunodeficiency virus 1 IC50 = 2440.0 nM 5.61 Antiviral activity against HIV1 Env-pseudotyped virus in human U87.CD4.CCR5 targ... 32298111
Human immunodeficiency virus 1 EC50 = 2720.0 nM 5.57 Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as redu... 32298111
Human immunodeficiency virus 1 EC50 = 6070.0 nM 5.22 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as reduc... 32298111
Structural capsid protein Kd = 6630.0 nM 5.18 Binding affinity to HIV1 NL4-3 capsid protein monomer by SPR analysis 32298111

Literature References

PubMed DOI Target Context # Activities
32298111 10.1021/acs.jmedchem.0c00015 Human immunodeficiency virus 1 7
32298111 10.1021/acs.jmedchem.0c00015 Structural capsid protein 4
32298111 10.1021/acs.jmedchem.0c00015 Unchecked 3
32298111 10.1021/acs.jmedchem.0c00015 TZM 1
32298111 10.1021/acs.jmedchem.0c00015 MT4 1

Data from ChEMBL 36 via Core Engine