Compound Detail
CHEMBL367449
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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](OC)[C@H](O)C3O)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
Basic Information
| ChEMBL ID | CHEMBL367449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDPZWNKTZNATQR-OHWHLMECSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
808.0
MW (Da)
3.44
ALogP
13
HBA
4
HBD
198.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 9.14 | 8.275 | 0.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 0.72 | nM | 9.14 | Compound was tested in vitro for inhibition of human mixed lymphocyte proliferat... | 9871515 |
| Homo sapiens | IC50 | = | 39.2 | nM | 7.41 | Compound was tested in vitro for inhibitory activity against human FKBP | 9871515 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871515 | 10.1016/s0960-894x(98)00145-0 | No relevant target | 4 |
| 9871515 | 10.1016/s0960-894x(98)00145-0 | Homo sapiens | 2 |
| 9871515 | 10.1016/s0960-894x(98)00145-0 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine