Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL121000

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(C(c2c(O)oc3ccccc3c2=O)C2CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121000
Phase Preclinical
Structure Type MOL
InChI Key AIQMZJQTKPUPCL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
4.89
ALogP
6
HBA
3
HBD
117.9
PSA (Ų)
0.44
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 C27H30N2O6
MW 478.55
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.64

Activity Summary

Ki 1 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 7.07 7.07 86.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease Ki = 86.0 nM 7.07 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