Compound Detail
CHEMBL17212
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Basic Information
| ChEMBL ID | CHEMBL17212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGSSZHVOEBSAQQ-QUMQEAAQSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
276.3
MW (Da)
3.70
ALogP
3
HBA
0
HBD
42.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.72 | 6.67 | 190.0 | 2 |
| PC-3 CHEMBL390 | IC50 | 5.89 | 5.89 | 1280.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.84 | 5.84 | 1430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 190.0 | nM | 6.72 | Cytotoxicity against human NB4 cells assessed as reduction in cell viability aft... | 24960549 |
| NON-PROTEIN TARGET | IC50 | = | 240.0 | nM | 6.62 | Cytotoxicity against human NB4-R1 cells assessed as reduction in cell viability ... | 24960549 |
| PC-3 | IC50 | = | 1280.0 | nM | 5.89 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 22551677 |
| PANC-1 | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay | 22551677 |
| HT-29 | IC50 | = | 1430.0 | nM | 5.84 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 22551677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12467629 | 10.1016/s0960-894x(02)00832-6 | NON-PROTEIN TARGET | 2 |
| 24960549 | 10.1021/jm401352a | NON-PROTEIN TARGET | 2 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | SVR | 2 |
| 22551677 | 10.1016/j.ejmech.2012.04.005 | PC-3 | 1 |
| 22551677 | 10.1016/j.ejmech.2012.04.005 | PANC-1 | 1 |
| 22551677 | 10.1016/j.ejmech.2012.04.005 | HT-29 | 1 |
| 37473689 | 10.1016/j.ejmech.2023.115623 | Unchecked | 1 |
| 37473689 | 10.1016/j.ejmech.2023.115623 | SUP-T1 | 1 |
| 37473689 | 10.1016/j.ejmech.2023.115623 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine