Compound Detail
CHEMBL563756
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Basic Information
| ChEMBL ID | CHEMBL563756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBOWZBHRPSUUHZ-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
484.9
MW (Da)
4.18
ALogP
5
HBA
2
HBD
93.1
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PA-1 CHEMBL614949 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| ECV-304 CHEMBL614035 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| HBL-100 CHEMBL614811 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PA-1 | IC50 | = | 540.0 | nM | 6.27 | Cytotoxicity against human PA1 cells after 72 hrs by MTT assay | 19361894 |
| SW-620 | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human SW620 cells after 72 hrs by MTT assay | 19361894 |
| MIA PaCa-2 | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human MIAPaCa2 cells after 72 hrs by MTT assay | 19361894 |
| ECV-304 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human ECV304 cells after 72 hrs by MTT assay | 19361894 |
| HBL-100 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human HBL100 cells after 72 hrs by MTT assay | 19361894 |
| ADMET | IC50 | = | 4400.0 | nM | 5.36 | Cytotoxicity against mouse NIH/3T3 cells after 72 hrs by MTT assay | 19361894 |
| K562 | IC50 | = | 7700.0 | nM | 5.11 | Cytotoxicity against human K562 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