Compound Detail
CHEMBL188642
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COC12[C@H](COC(N)=O)C3=C(C(O)=C(C)C(=N)C3=O)N1C[C@H]1[C@@H]2N1C
Basic Information
| ChEMBL ID | CHEMBL188642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLZIADDATOMNNY-XMNAZZFNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
-0.26
ALogP
8
HBA
3
HBD
128.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.03 | 4.03 | 94300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2D6 | IC50 | = | 94300.0 | nM | 4.03 | Inhibitory concentration against cytochrome P450 2D6 | 15481972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15481972 | 10.1021/jm049934e | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine