Compound Detail
CHEMBL446440
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 | CHEMBL446440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQURDLOQVKSMMA-KUHUBIRLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
1.71
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| COLO 320 CHEMBL614257 | IC50 | 4.72 | 4.72 | 19240.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.62 | 4.62 | 23800.0 | 1 |
| NCI-H522 CHEMBL614387 | IC50 | 4.55 | 4.55 | 28400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| COLO 320 | IC50 | = | 19240.0 | nM | 4.72 | Inhibitory concentration against COLO 320 cell line | 15828838 |
| MIA PaCa-2 | IC50 | = | 23800.0 | nM | 4.62 | Inhibitory concentration against MIA PaCa cell line | 15828838 |
| NCI-H522 | IC50 | = | 28400.0 | nM | 4.55 | Inhibitory concentration against H522 cell line | 15828838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828838 | 10.1021/jm049299c | COLO 320 | 1 |
| 15828838 | 10.1021/jm049299c | NCI-H522 | 1 |
| 15828838 | 10.1021/jm049299c | HT-29 | 1 |
| 15828838 | 10.1021/jm049299c | MIA PaCa-2 | 1 |
| 15828838 | 10.1021/jm049299c | HeLa | 1 |
| 15828838 | 10.1021/jm049299c | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine