Compound Detail
CHEMBL440684
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C=C=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL440684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAOFIBKJPAHQNQ-VTKCIJPMSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
327.5
MW (Da)
4.46
ALogP
3
HBA
2
HBD
52.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.77
IC50 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase CHEMBL2096665 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase | IC50 | = | 840.0 | nM | 6.08 | In vitro inhibitory activity against pyruvate dehydrogenase kinase was determine... | 10465550 |
| Unchecked | EC50 | = | 1700.0 | nM | 5.77 | In vitro effective concentration in normal human dermal fibroblasts | 10465550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10465550 | 10.1016/s0960-894x(99)00380-7 | Mus musculus | 18 |
| 10465550 | 10.1016/s0960-894x(99)00380-7 | Rattus norvegicus | 6 |
| 10465550 | 10.1016/s0960-894x(99)00380-7 | Pyruvate dehydrogenase kinase | 2 |
| 10465550 | 10.1016/s0960-894x(99)00380-7 | Unchecked | 1 |
| 10465550 | 10.1016/s0960-894x(99)00380-7 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine