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Compound Detail

CHEMBL119547

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CCC(c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)oc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119547
Phase Preclinical
Structure Type MOL
InChI Key ZIOWKDUMRNTJAM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
4.89
ALogP
6
HBA
3
HBD
117.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N2O6
MW 466.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.72

Activity Summary

Ki 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease Ki = 280.0 nM 6.55 Ability to inhibit HIV protease purified and refolded from Escherichia coli incl... 7658450

Literature References

PubMed DOI Target Context # Activities
7658450 10.1021/jm00018a023 Human immunodeficiency virus type 1 protease 1

Data from ChEMBL 36 via Core Engine