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

CHEMBL3126478

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
CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126478
Phase Preclinical
Structure Type MOL
InChI Key KJKPWRYDWLCKDF-JNNZJYSRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

695.0
MW (Da)
10.46
ALogP
5
HBA
1
HBD
89.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H58O6
MW 694.95
Aromatic Rings 2
Heavy Atoms 51
NP-Likeness 2.08

Activity Summary

IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protease
CHEMBL2366517
 IC50 6.4 6.4 400.0 1
B16-F10
CHEMBL612656
 IC50 4.57 4.57 26800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protease IC50 = 400.0 nM 6.4 Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-... 24480359
B16-F10 IC50 = 26800.0 nM 4.57 Cytotoxicity against mouse B16F10 cells after 72 hrs by MTT assay 24480359

Literature References

PubMed DOI Target Context # Activities
24480359 10.1016/j.ejmech.2013.12.049 B16-F10 12
24480359 10.1016/j.ejmech.2013.12.049 Protease 1

Data from ChEMBL 36 via Core Engine