Compound Detail
CHEMBL450438
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
CO[C@H]1C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1
Basic Information
| ChEMBL ID | CHEMBL450438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWRNZYJHXBUFDH-SEBVRYOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
564.8
MW (Da)
3.23
ALogP
8
HBA
4
HBD
117.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NIH3T3 CHEMBL614822 | IC50 | 4.28 | 4.28 | 52380.0 | 1 |
| Leishmania major CHEMBL612879 | IC50 | 4.03 | 4.03 | 93650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NIH3T3 | IC50 | = | 52380.0 | nM | 4.28 | Cytotoxicity against mouse 3T3 cells after 72 hrs by MTT assay | 18771242 |
| Leishmania major | IC50 | = | 93650.0 | nM | 4.03 | Antileishmanial activity against Leishmania major DESTO promastigotes after 72 h... | 18771242 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18771242 | 10.1021/np800161j | Leishmania major | 1 |
| 18771242 | 10.1021/np800161j | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine