Compound Detail
CHEMBL3108948
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CNC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CC[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)CC1
Basic Information
| ChEMBL ID | CHEMBL3108948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTGAROJAXFMCLD-IYPHXZOMSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
4.58
ALogP
5
HBA
2
HBD
89.2
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.66
EC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| SK-MEL-2 CHEMBL614917 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| HeLa CHEMBL399 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| SK-N-AS CHEMBL1075578 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.85 | 6.85 | 142.0 | 1 |
| Dual specificity protein kinase CLK1 CHEMBL4224 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 22.0 | nM | 7.66 | Cytotoxicity against human JeKo1 cells after 72 hrs by CellTiter-Glo assay | 24325474 |
| SK-MEL-2 | IC50 | = | 39.0 | nM | 7.41 | Cytotoxicity against human SK-MEL-2 cells after 72 hrs by CellTiter-Glo assay | 24325474 |
| HeLa | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human HeLa cells after 72 hrs by CellTiter-Glo assay | 24325474 |
| SK-N-AS | IC50 | = | 81.0 | nM | 7.09 | Cytotoxicity against human SK-N-AS cells after 72 hrs by CellTiter-Glo assay | 24325474 |
| PC-3 | IC50 | = | 142.0 | nM | 6.85 | Cytotoxicity against human PC3 cells after 72 hrs by CellTiter-Glo assay | 24325474 |
| Dual specificity protein kinase CLK1 | EC50 | = | 800.0 | nM | 6.1 | Inhibition of CLK mediated SF3B1 activation in human SK-MEL-2 cells assessed as ... | 28049589 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24325474 | 10.1021/jm401370h | SK-MEL-2 | 4 |
| 24325474 | 10.1021/jm401370h | Mus musculus | 3 |
| 24325474 | 10.1021/jm401370h | HeLa | 3 |
| 24325474 | 10.1021/jm401370h | PC-3 | 2 |
| 24325474 | 10.1021/jm401370h | SK-N-AS | 2 |
| 24325474 | 10.1021/jm401370h | NON-PROTEIN TARGET | 2 |
| 24325474 | 10.1021/jm401370h | No relevant target | 1 |
| 24325474 | 10.1021/jm401370h | Unchecked | 1 |
| 24325474 | 10.1021/jm401370h | Plasma | 1 |
| 24325474 | 10.1021/jm401370h | WiDr | 1 |
| 28049589 | 10.1016/j.bmcl.2016.12.056 | Dual specificity protein kinase CLK1 | 1 |
Data from ChEMBL 36 via Core Engine