Compound Detail
CHEMBL593599
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Basic Information
| ChEMBL ID | CHEMBL593599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLZKYEACQNFLEJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
216.2
MW (Da)
-0.50
ALogP
9
HBA
3
HBD
106.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against human MDA-MB-231 cells after 96 hrs by MTT assay | 20005708 |
| MIA PaCa-2 | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human MIAPaCa2 cells after 96 hrs by MTT assay | 20005708 |
| ADMET | IC50 | = | 100000.0 | nM | 4.0 | Cytotoxicity against human foreskin fibroblasts after 96 hrs by MTT assay | 20005708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20005708 | 10.1016/j.bmcl.2009.11.130 | MDA-MB-231 | 1 |
| 20005708 | 10.1016/j.bmcl.2009.11.130 | MIA PaCa-2 | 1 |
| 20005708 | 10.1016/j.bmcl.2009.11.130 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine