Compound Detail
CHEMBL318169
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)(CC(=O)O)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL318169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRSVWLBREHQZBN-MINDXIOPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
598.9
MW (Da)
8.68
ALogP
4
HBA
2
HBD
100.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 700.0 | nM | 6.16 | Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-... | 24480359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11720855 | 10.1016/s0960-894x(01)00647-3 | H9 | 2 |
| 11720855 | 10.1016/s0960-894x(01)00647-3 | ADMET | 1 |
| 16942019 | 10.1021/jm0601912 | MT4 | 1 |
| 16942019 | 10.1021/jm0601912 | H9 | 1 |
| 9748372 | 10.1021/np9800710 | H9 | 1 |
| 9748372 | 10.1021/np9800710 | ADMET | 1 |
| 9748372 | 10.1021/np9800710 | Human immunodeficiency virus 1 | 1 |
| 24480359 | 10.1016/j.ejmech.2013.12.049 | Protease | 1 |
Data from ChEMBL 36 via Core Engine