Compound Detail
CHEMBL268110
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CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OC[C@H](O)c4cc5ccccc5s4)[C@H](OC)C3)[C@H](C)[C@H](O)CC1=O)[C@H](C)C[C@@H]2OC
Basic Information
| ChEMBL ID | CHEMBL268110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFIBCBPBSHITJV-SCEJQGMOSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
968.3
MW (Da)
7.45
ALogP
14
HBA
3
HBD
187.6
PSA (Ų)
0.12
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.33
EC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 9.33 | 9.33 | 0.5 | 1 |
| Protein phosphatase 3 catalytic subunit alpha CHEMBL4445 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 0.47 | nM | 9.33 | The compound was tested for its inhibitory activity against T-cell proliferation... | 10450987 |
| Protein phosphatase 3 catalytic subunit alpha | IC50 | = | 4.17 | nM | 8.38 | Inhibitory activity against Calcineurin (CaN phosphatase) | 10450987 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | EC50 | = | 12.0 | nM | 7.92 | Effective concentration against FK506 binding protein 12 using [3H]-dihydro FK-5... | 10450987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10450987 | 10.1016/s0960-894x(99)00336-4 | Mus musculus | 3 |
| 10450987 | 10.1016/s0960-894x(99)00336-4 | Rattus norvegicus | 2 |
| 10450987 | 10.1016/s0960-894x(99)00336-4 | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
| 10450987 | 10.1016/s0960-894x(99)00336-4 | Protein phosphatase 3 catalytic subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine