Compound Detail
CHEMBL4283828
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COC(=O)N[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)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 | CHEMBL4283828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZCMVIOVXITEOT-NYNRKVFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
957.2
MW (Da)
5.89
ALogP
14
HBA
4
HBD
224.5
PSA (Ų)
0.14
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | Ki | 8.35 | 8.35 | 4.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A | Ki | = | 4.5 | nM | 8.35 | Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succi... | 30108899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108899 | 10.1039/C7MD00474E | Peptidyl-prolyl cis-trans isomerase FKBP1A | 2 |
| 30108899 | 10.1039/C7MD00474E | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine