Compound Detail
CHEMBL1806646
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Basic Information
| ChEMBL ID | CHEMBL1806646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEMKBTKLLMTAAU-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
3.05
ALogP
5
HBA
1
HBD
96.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.46 | 6.46 | 344.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.85 | 5.4 | 1425.0 | 2 |
| COLO 205 CHEMBL614561 | IC50 | 5.56 | 5.56 | 2782.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.54 | 5.54 | 2877.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 344.0 | nM | 6.46 | Anticancer activity against human A549 cells by MTT assay | 21570750 |
| NON-PROTEIN TARGET | IC50 | = | 1425.0 | nM | 5.85 | Anticancer activity against mouse P388D1 cells by MTT assay | 21570750 |
| COLO 205 | IC50 | = | 2782.0 | nM | 5.56 | Anticancer activity against human COLO205 cells by MTT assay | 21570750 |
| SK-OV-3 | IC50 | = | 2877.0 | nM | 5.54 | Anticancer activity against human SKOV3 cells by MTT assay | 21570750 |
| NON-PROTEIN TARGET | IC50 | = | 11181.0 | nM | 4.95 | Anticancer activity against human KATO III cells by MTT assay | 21570750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21570750 | 10.1016/j.ejmech.2011.04.042 | NON-PROTEIN TARGET | 2 |
| 21570750 | 10.1016/j.ejmech.2011.04.042 | A549 | 1 |
| 21570750 | 10.1016/j.ejmech.2011.04.042 | COLO 205 | 1 |
| 21570750 | 10.1016/j.ejmech.2011.04.042 | K562 | 1 |
| 21570750 | 10.1016/j.ejmech.2011.04.042 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine