Compound Detail
CHEMBL299146
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CCOC(=O)CO[C@@H]1CCC(/C=C(\C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]3(O)O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)[C@H]2C)[C@@H](OC)C[C@H]3C)C[C@H]1OC
Basic Information
| ChEMBL ID | CHEMBL299146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXRNLOCXHLPWMV-ZGDGWZBPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
878.1
MW (Da)
5.06
ALogP
14
HBA
2
HBD
193.7
PSA (Ų)
0.17
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 9.04 | 9.04 | 0.9 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | IC50 | 8.03 | 8.03 | 9.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 0.91 | nM | 9.04 | Inhibition of human mixed lymphocyte response (MLR) | 9599228 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | IC50 | = | 9.4 | nM | 8.03 | Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12 | 9599228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9599228 | 10.1021/jm960066y | Peptidyl-prolyl cis-trans isomerase FKBP1A | 2 |
| 9599228 | 10.1021/jm960066y | Homo sapiens | 1 |
| 9599228 | 10.1021/jm960066y | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine