Compound Detail
CHEMBL3133266
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CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](C)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@@H](F)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
Basic Information
| ChEMBL ID | CHEMBL3133266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPBABVUZQHMPFR-IUSHMEAJSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
766.0
MW (Da)
4.41
ALogP
11
HBA
3
HBD
169.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Mus musculus |
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.283 | nM | 9.55 | Inhibition of calcineurin in human Jurkat cells assessed as inhibition of NFAT-m... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20266B | No relevant target | 1 |
| - | 10.1039/C2MD20266B | ADMET | 1 |
| - | 10.1039/C2MD20266B | Liver microsome | 1 |
| - | 10.1039/C2MD20266B | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine