Compound Detail
CHEMBL406186
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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/[C@@H]3CC[C@@H](OCCc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
Basic Information
| ChEMBL ID | CHEMBL406186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGTJETPMBLCTFM-LCOPKUQTSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
896.2
MW (Da)
6.74
ALogP
12
HBA
2
HBD
167.4
PSA (Ų)
0.14
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.21
EC50 1 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 9.21 | 9.21 | 0.6 | 1 |
| Protein phosphatase 3 catalytic subunit alpha CHEMBL4445 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | EC50 | 8.04 | 8.04 | 9.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 0.61 | nM | 9.21 | In vitro immunosuppressive activity in murine splenic T cells | 10450986 |
| Protein phosphatase 3 catalytic subunit alpha | IC50 | = | 7.2 | nM | 8.14 | Concentration required for inhibition of serine/threonine protein phosphatase ca... | 10450986 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | EC50 | = | 9.2 | nM | 8.04 | Effective concentration determined was towards FK506 binding protein 12 by compe... | 10450986 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10450986 | 10.1016/s0960-894x(99)00335-2 | Mus musculus | 1 |
| 10450986 | 10.1016/s0960-894x(99)00335-2 | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
| 10450986 | 10.1016/s0960-894x(99)00335-2 | Protein phosphatase 3 catalytic subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine