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Compound Detail

CHEMBL4571968

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COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNS(=O)(=O)c2cccc(F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4571968
Phase Preclinical
Structure Type MOL
InChI Key VISRJAMIQZEPKG-QHCPKHFHSA-N
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
2.50
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26FN3O5S
MW 499.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.55

Activity Summary

EC50 3 meas. best 5.25
IC50 2 meas. best 5.38
Kd 2 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.38 5.23 4200.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.25 4.8533 5610.0 3
Structural capsid protein
CHEMBL2366504
 Kd 5.1 4.88 7990.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 4200.0 nM 5.38 Antiviral activity against HIV1 Env-pseudotyped virus in human U87.CD4.CCR5 targ... 32298111
Human immunodeficiency virus 1 EC50 = 5610.0 nM 5.25 Antiviral activity against HIV1 NL4-3 infected in human TZM-bl cells assessed as... 32298111
Structural capsid protein Kd = 7990.0 nM 5.1 Binding affinity to HIV1 NL4-3 capsid protein hexamer by SPR analysis 32298111
Human immunodeficiency virus 1 IC50 = 8220.0 nM 5.08 Antiviral activity against HIV1 Env-pseudotyped virus in human U87.CD4.CCR5 targ... 32298111
Human immunodeficiency virus 1 EC50 = 20060.0 nM 4.7 Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as redu... 32298111
Structural capsid protein Kd = 22100.0 nM 4.66 Binding affinity to HIV1 NL4-3 capsid protein monomer by SPR analysis 32298111
Human immunodeficiency virus 1 EC50 = 24480.0 nM 4.61 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as reduc... 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