Compound Detail
CHEMBL5218737
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CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@@H]2C[C@@H]3C[C@H]2C[C@H]3O)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
Basic Information
| ChEMBL ID | CHEMBL5218737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWOJHTAZPQKPPN-MCVDMIQGSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
896.2
MW (Da)
6.41
ALogP
12
HBA
3
HBD
186.2
PSA (Ų)
0.16
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.0
Ki 1 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| mTORC1 CHEMBL4296661 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| SF-268 CHEMBL613977 | IC50 | 9.72 | 9.72 | 0.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| PC-3 CHEMBL390 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| DU-145 CHEMBL613508 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | Ki | 8.41 | 8.41 | 3.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| mTORC1 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of mTORC1 in human Jurkat cells assessed as inhibition of S6K phospho... | 35688004 |
| SF-268 | IC50 | = | 0.19 | nM | 9.72 | Antitumor activity against human SF-268 cells assessed as cell growth inhibition | 35688004 |
| Unchecked | IC50 | = | 2.2 | nM | 8.66 | Antitumor activity against human U-87 MG cells assessed as cell growth inhibitio... | 35688004 |
| PC-3 | IC50 | = | 2.5 | nM | 8.6 | Antitumor activity against human PC-3 cells assessed as cell growth inhibition | 35688004 |
| DU-145 | IC50 | = | 2.7 | nM | 8.57 | Antitumor activity against human DU-145 cells assessed as cell growth inhibition | 35688004 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | Ki | = | 3.9 | nM | 8.41 | Binding affinity to FKBP12 (unknown origin) assessed as inhibition constant | 35688004 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35688004 | 10.1016/j.ejmech.2022.114498 | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
| 35688004 | 10.1016/j.ejmech.2022.114498 | SF-268 | 1 |
| 35688004 | 10.1016/j.ejmech.2022.114498 | Unchecked | 1 |
| 35688004 | 10.1016/j.ejmech.2022.114498 | DU-145 | 1 |
| 35688004 | 10.1016/j.ejmech.2022.114498 | PC-3 | 1 |
| 35688004 | 10.1016/j.ejmech.2022.114498 | mTORC1 | 1 |
Data from ChEMBL 36 via Core Engine