Compound Detail
CHEMBL5630413
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Basic Information
| ChEMBL ID | CHEMBL5630413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGVNKQONHGKNOE-KPKJPENVSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
4.62
ALogP
4
HBA
1
HBD
60.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.69
Kd 1 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Colon cancer organoid CHEMBL5705881 | IC50 | 8.69 | 8.69 | 2.1 | 1 |
| HCT-116 CHEMBL394 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| CT26 CHEMBL613866 | IC50 | 7.73 | 7.73 | 18.7 | 1 |
| Tubulin CHEMBL2095182 | Kd | 6.87 | 6.87 | 136.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Colon cancer organoid | IC50 | = | 2.06 | nM | 8.69 | Antitumor activity against patient-derived Colorectal cancer organoid model asse... | 37301075 |
| HCT-116 | IC50 | = | 4.52 | nM | 8.35 | Antiproliferative activity against human HCT116 cells assessed as inhibition of ... | 37301075 |
| CT26 | IC50 | = | 18.69 | nM | 7.73 | Antiproliferative activity against mouse CT26 cells assessed as inhibition of pr... | 37301075 |
| Tubulin | Kd | = | 136.0 | nM | 6.87 | Binding affinity to wild type tubulin (unknown origin) by MST analysis | 37301075 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37301075 | 10.1016/j.ejmech.2023.115540 | HCT-116 | 26 |
| 37301075 | 10.1016/j.ejmech.2023.115540 | CT26 | 19 |
| 37301075 | 10.1016/j.ejmech.2023.115540 | ADMET | 5 |
| 37301075 | 10.1016/j.ejmech.2023.115540 | Tubulin | 5 |
| 37301075 | 10.1016/j.ejmech.2023.115540 | Mus musculus | 3 |
| 37301075 | 10.1016/j.ejmech.2023.115540 | NCM460 | 1 |
| 37301075 | 10.1016/j.ejmech.2023.115540 | PC-12 | 1 |
| 37301075 | 10.1016/j.ejmech.2023.115540 | Unchecked | 1 |
| 37301075 | 10.1016/j.ejmech.2023.115540 | Colon cancer organoid | 1 |
Data from ChEMBL 36 via Core Engine