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Compound Detail

CHEMBL470425

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Cc1ccc(/C=N/NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL470425
Phase Preclinical
Structure Type MOL
InChI Key BITBAHZKDHTCBF-VAHWYXDJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
3.34
ALogP
4
HBA
2
HBD
87.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3O3S
MW 435.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.30

Activity Summary

EC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Simian immunodeficiency virus
CHEMBL613499
 EC50 5.0 5.0 9930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Simian immunodeficiency virus EC50 = 9930.0 nM 5.0 Antiviral activity against SIV-induced syncytium in human CEM174 cells assessed ... 19297155

Literature References

PubMed DOI Target Context # Activities
19297155 10.1016/j.bmcl.2009.02.116 ADMET 2
19297155 10.1016/j.bmcl.2009.02.116 Simian immunodeficiency virus 1
19297155 10.1016/j.bmcl.2009.02.116 Structural capsid protein 1

Data from ChEMBL 36 via Core Engine