Compound Detail
CHEMBL1213326
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C[C@H]1COC(=O)[C@@H](N)CC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL1213326 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFEYLGADIZPNOZ-RTLQKPCFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
1.13
ALogP
6
HBA
3
HBD
122.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sonic hedgehog protein CHEMBL5602 | Kd | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sonic hedgehog protein | Kd | = | 9000.0 | nM | 5.05 | Binding affinity to N-terminal Shh by surface plasmon resonance assay | 19151731 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19151731 | 10.1038/nchembio.142 | Sonic hedgehog protein | 3 |
| 19151731 | 10.1038/nchembio.142 | ADMET | 1 |
| 21381769 | 10.1021/jm1012374 | Sonic hedgehog protein | 1 |
Data from ChEMBL 36 via Core Engine