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Compound Detail

CHEMBL3092866

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Cc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(O)c(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092866
Phase Preclinical
Structure Type MOL
InChI Key KFBGQFBLGIPUAN-JAIQZWGSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
4.90
ALogP
6
HBA
2
HBD
82.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18N2O4S2
MW 450.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.73

Activity Summary

EC50 1 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.45 4.45 35600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 35600.0 nM 4.45 Antiviral activity against HIV1 3B infected in human MT2 cells assessed as inhib... 23673219

Literature References

PubMed DOI Target Context # Activities
23673219 10.1016/j.bmc.2013.04.046 Unchecked 2
23673219 10.1016/j.bmc.2013.04.046 MT2 1
23673219 10.1016/j.bmc.2013.04.046 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine