Compound Detail
CHEMBL216404
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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 | CHEMBL216404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZCMVIOVXITEOT-OXKLTXKKSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
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
IC50 2 meas. best 5.86
Ki 1 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.86 | 5.86 | 1383.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL4295736 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A | Ki | = | 3.7 | nM | 8.43 | Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succi... | 30108899 |
| Homo sapiens | IC50 | = | 1383.0 | nM | 5.86 | Inhibitory activity against human concanavalin-A proliferation assay | 10888319 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of FKBP12 in mouse T cells assessed as reduction in cell proliferatio... | 30108899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10888319 | 10.1016/s0960-894x(00)00184-0 | Candida albicans | 6 |
| 30108899 | 10.1039/C7MD00474E | Peptidyl-prolyl cis-trans isomerase FKBP1A | 2 |
| 10888319 | 10.1016/s0960-894x(00)00184-0 | Candida tropicalis | 1 |
| 10888319 | 10.1016/s0960-894x(00)00184-0 | Pichia kudriavzevii | 1 |
| 10888319 | 10.1016/s0960-894x(00)00184-0 | Nakaseomyces glabratus | 1 |
| 10888319 | 10.1016/s0960-894x(00)00184-0 | Homo sapiens | 1 |
| 10888319 | 10.1016/s0960-894x(00)00184-0 | Aspergillus niger | 1 |
| 30108899 | 10.1039/C7MD00474E | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine