Compound Detail
CHEMBL5276737
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CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)Cc2ccc(cc2)OCCSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5276737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVWGRRGMXRUJIZ-UDFCJKPSSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1633.8
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.6
Kd 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sonic hedgehog protein CHEMBL5602 | Kd | 6.77 | 6.77 | 170.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sonic hedgehog protein | Kd | = | 170.0 | nM | 6.77 | Binding affinity to Shh (unknown origin) assessed as dissociation constant | 36332550 |
| Unchecked | IC50 | = | 250.0 | nM | 6.6 | Inhibition of hedgehog signalling in Shh-stimulated mouse NIH3T3 cells coexpress... | 36332550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36332550 | 10.1016/j.ejmech.2022.114867 | Sonic hedgehog protein | 1 |
| 36332550 | 10.1016/j.ejmech.2022.114867 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine