Compound Detail
CHEMBL522882
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
Basic Information
| ChEMBL ID | CHEMBL522882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXKNQOUEXUHOLI-KQQUZDAGSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
4.02
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.82
EC50 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 6.62 | 6.62 | 240.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 240.0 | nM | 6.62 | Antitrypanosomal activity against Trypanosoma brucei Lister 427 assessed as para... | 36608774 |
| MDA-MB-231 | IC50 | = | 1500.0 | nM | 5.82 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 19249204 |
| LNCaP | IC50 | = | 2100.0 | nM | 5.68 | Antiproliferative activity against human LNCAP cells after 72 hrs by MTT assay | 19249204 |
| PC-3 | IC50 | = | 2500.0 | nM | 5.6 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 19249204 |
| MCF7 | IC50 | = | 2700.0 | nM | 5.57 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 19249204 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19249204 | 10.1016/j.bmcl.2009.01.104 | LNCaP | 2 |
| 19249204 | 10.1016/j.bmcl.2009.01.104 | MCF7 | 2 |
| 19249204 | 10.1016/j.bmcl.2009.01.104 | MDA-MB-231 | 2 |
| 19249204 | 10.1016/j.bmcl.2009.01.104 | PC-3 | 1 |
| 19249204 | 10.1016/j.bmcl.2009.01.104 | MCF-10A | 1 |
| 19249204 | 10.1016/j.bmcl.2009.01.104 | ADMET | 1 |
| 20060305 | 10.1016/j.bmc.2009.12.045 | HCT-116 | 1 |
| 29223100 | 10.1016/j.ejmech.2017.11.048 | Luciferin 4-monooxygenase | 1 |
| 36608774 | 10.1016/j.bmcl.2023.129123 | Trypanosoma brucei | 1 |
| 36608774 | 10.1016/j.bmcl.2023.129123 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine