Compound Detail
CHEMBL2105737
SONIDEGIB 💊 Approved Drug
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💊 Approved Drug
Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL2105737 |
| Name | SONIDEGIB |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | VZZJRYRQSPEMTK-CALCHBBNSA-N |
| Therapeutic | ✓ Yes |
6
Targets
9
Activities
3
Assay Types
13
PK Parameters
20
Publications
8
Known Names
15
Indications
Molecular Properties
485.5
MW (Da)
5.82
ALogP
5
HBA
1
HBD
63.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2015 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Indications
Neoplasms Breast Neoplasms Breast Neoplasms Carcinoma, Basal Cell Carcinoma, Basal Cell Leukemia Medulloblastoma Multiple Myeloma Carcinoma, Hepatocellular Esophageal Neoplasms Graft vs Host Disease Liver Diseases Ovarian Neoplasms Pancreatic Neoplasms Prostatic Neoplasms, Castration-Resistant
ATC Classification
L01XJ02
sonidegib
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS
Activity Summary
IC50 7 meas. best 8.36
EC50 1 meas. best 8.92
Ki 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Molecular identity unknown CHEMBL612546 | EC50 | 8.92 | 8.92 | 1.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.36 | 8.0733 | 4.4 | 3 |
| Sonic hedgehog protein CHEMBL5387 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| Molecular identity unknown CHEMBL612546 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| Protein smoothened CHEMBL5971 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| G-protein coupled receptor 183 CHEMBL3259470 | IC50 | 5.5 | 5.5 | 3173.5 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 4.97 | 4.97 | 10670.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2199.66 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 8825.89 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 7.689 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.725 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3973.14 | nM | Rattus norvegicus |
| Cmax | 2881.51 | nM | Rattus norvegicus |
| F | 80.6 | % | Rattus norvegicus |
| MRT | 1.58 | hr | Rattus norvegicus |
| MRT | 5.4 | hr | Rattus norvegicus |
| T1/2 | 1.43 | hr | Rattus norvegicus |
| T1/2 | 4.01 | hr | Rattus norvegicus |
| Vd | 0.9555 | L.kg-1 | Rattus norvegicus |
| Vd | 3.406 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303300 | Fibroblast | 304 |
| - | 10.6019/CHEMBL5303300 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5303300 | U2OS | 304 |
| 26820554 | 10.1016/j.ejmech.2016.01.018 | Rattus norvegicus | 13 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 9 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 6 |
| 27810591 | 10.1016/j.ejmech.2016.10.040 | Unchecked | 6 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 6 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| 24973920 | 10.1038/nm.3613 | Medulloblastoma cell | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
Data from ChEMBL 36 via Core Engine