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Compound Detail

CHEMBL470608

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Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N/N=C/c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL470608
Phase Preclinical
Structure Type MOL
InChI Key OUPOIBQNHQCPEW-ZRZWOPFXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
3.03
ALogP
4
HBA
2
HBD
87.6
PSA (Ų)
0.43
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 C23H23N3O3S
MW 421.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.35

Activity Summary

EC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Simian immunodeficiency virus
CHEMBL613499
 EC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Simian immunodeficiency virus EC50 = 400.0 nM 6.4 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