Compound Detail
CHEMBL549515
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Basic Information
| ChEMBL ID | CHEMBL549515 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQZWQDUEWPAMME-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
470.9
MW (Da)
3.79
ALogP
5
HBA
2
HBD
93.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DU-145 CHEMBL613508 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| KB CHEMBL398 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| HBL-100 CHEMBL614811 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DU-145 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human DU145 cells after 72 hrs by MTT assay | 19361894 |
| KB | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxicity against human KB cells after 72 hrs by MTT assay | 19361894 |
| SW-620 | IC50 | = | 2200.0 | nM | 5.66 | Cytotoxicity against human SW620 cells after 72 hrs by MTT assay | 19361894 |
| K562 | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human K562 cells after 72 hrs by MTT assay | 19361894 |
| HBL-100 | IC50 | = | 7800.0 | nM | 5.11 | Cytotoxicity against human HBL100 cells after 72 hrs by MTT assay | 19361894 |
| MIA PaCa-2 | IC50 | = | 9700.0 | nM | 5.01 | Cytotoxicity against human MIAPaCa2 cells after 72 hrs by MTT assay | 19361894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19361894 | 10.1016/j.ejmech.2009.03.015 | NON-PROTEIN TARGET | 4 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | ADMET | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | ECV-304 | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | K562 | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | MIA PaCa-2 | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | A549 | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | HBL-100 | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | SW-620 | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | KB | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | DU-145 | 1 |
| 19361894 | 10.1016/j.ejmech.2009.03.015 | PA-1 | 1 |
Data from ChEMBL 36 via Core Engine