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Compound Detail

CHEMBL510370

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COc1ccc(S(=O)(=O)N(C[C@@H]2CCC(=O)N2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CC[C@H]3OCC[C@@H]23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL510370
Phase Preclinical
Structure Type MOL
InChI Key ULOQXVQUXUKEJL-RISWUJQPSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

601.7
MW (Da)
2.23
ALogP
8
HBA
3
HBD
143.5
PSA (Ų)
0.34
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 C30H39N3O8S
MW 601.72
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 0.03

Activity Summary

IC50 1 meas. best 7.55
Ki 1 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protease
CHEMBL2366517
 Ki 9.8 9.8 0.2 1
Protease
CHEMBL2366517
 IC50 7.55 7.55 28.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protease Ki = 0.16 nM 9.8 Inhibition of HIV1 protease 19323561
Protease IC50 = 28.0 nM 7.55 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