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Compound Detail

CHEMBL509137

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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CC[C@H]3OCO[C@@H]23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509137
Phase Preclinical
Structure Type MOL
InChI Key NVHAQXGETXIOLO-SHZNSVIDSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

562.7
MW (Da)
2.94
ALogP
8
HBA
2
HBD
123.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38N2O8S
MW 562.69
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 0.15

Activity Summary

IC50 1 meas. best 8.42
Ki 1 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protease
CHEMBL2366517
 Ki 9.96 9.96 0.1 1
Protease
CHEMBL2366517
 IC50 8.42 8.42 3.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protease Ki = 0.11 nM 9.96 Inhibition of HIV1 protease 19323561
Protease IC50 = 3.8 nM 8.42 Inhibition of HIV1 protease 19323561

Literature References

PubMed DOI Target Context # Activities
19323561 10.1021/jm900064c Protease 2

Data from ChEMBL 36 via Core Engine