Compound Detail
CHEMBL4287849
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CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=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(\C)CC[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4287849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUNADCPYEMRCEK-YDUDUXBDSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
884.2
MW (Da)
6.56
ALogP
12
HBA
3
HBD
186.2
PSA (Ų)
0.15
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL4295736 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Splenocyte CHEMBL612422 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A | Ki | = | 1.0 | nM | 9.0 | Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succi... | 30108899 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | IC50 | = | 2.0 | nM | 8.7 | Inhibition of FKBP12 in mouse T cells assessed as reduction in cell proliferatio... | 30108899 |
| Splenocyte | IC50 | = | 2.0 | nM | 8.7 | Immunosuppressive activity in BDF1 mouse Splenocyte assessed as inhibition of co... | 32966896 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108899 | 10.1039/C7MD00474E | Peptidyl-prolyl cis-trans isomerase FKBP1A | 2 |
| 30108899 | 10.1039/C7MD00474E | Unchecked | 1 |
| 32966896 | 10.1016/j.ejmech.2020.112820 | Splenocyte | 1 |
Data from ChEMBL 36 via Core Engine