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Compound Detail

CHEMBL2204321

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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCCCCCCOc3c(O)cccc3C(=O)N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2204321
Phase Preclinical
Structure Type MOL
InChI Key QYNQJPUXKYUIKF-AHKZPQOWSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

562.7
MW (Da)
4.33
ALogP
7
HBA
3
HBD
125.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H42N2O7S
MW 562.73
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.28

Activity Summary

IC50 1 meas. best 6.52
Ki 1 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.15 9.15 0.7 1
Unchecked
CHEMBL612545
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.7 nM 9.15 Inhibition of HIV protease 21381769
Unchecked IC50 = 300.0 nM 6.52 Inhibition of HIV protease 21381769

Literature References

PubMed DOI Target Context # Activities
21381769 10.1021/jm1012374 Unchecked 2

Data from ChEMBL 36 via Core Engine