Compound Detail
CHEMBL1081556
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O=C(C[C@@H]1C/C=C/CCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL1081556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRDSZZCLAHXSAE-DIQFXESUSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
454.9
MW (Da)
4.10
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.0
Kd 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sonic hedgehog protein CHEMBL5602 | Kd | 6.24 | 6.24 | 570.0 | 1 |
| Sonic hedgehog protein CHEMBL5387 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sonic hedgehog protein | Kd | = | 570.0 | nM | 6.24 | Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonan... | 19819139 |
| Sonic hedgehog protein | EC50 | = | 10000.0 | nM | 5.0 | Inhibition of SHH in mouse Shh Light2 cells after 30 hrs by GLI-responsive brigh... | 19819139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19819139 | 10.1016/j.bmcl.2009.09.089 | Sonic hedgehog protein | 6 |
| 19819139 | 10.1016/j.bmcl.2009.09.089 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine