Compound Detail
CHEMBL538867
PATIDEGIB 🧪 Phase III
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🧪 Phase III
CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
Basic Information
| ChEMBL ID | CHEMBL538867 |
| Name | PATIDEGIB |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | HZLFFNCLTRVYJG-WWGOJCOQSA-N |
2
Targets
2
Activities
2
Assay Types
17
PK Parameters
8
Publications
8
Known Names
5
Indications
1
Mechanisms
Molecular Properties
504.8
MW (Da)
5.03
ALogP
4
HBA
2
HBD
67.4
PSA (Ų)
0.52
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Smoothened homolog antagonist | ANTAGONIST | Protein smoothened | ✓ | ✓ |
Indications
Basal Cell Nevus Syndrome Carcinoma, Basal Cell Chondrosarcoma Neoplasms Pancreatic Neoplasms
Activity Summary
EC50 1 meas. best 8.15
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL5971 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Molecular identity unknown CHEMBL612546 | EC50 | 8.15 | 8.15 | 7.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 11.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 3.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 12.33 | mL.min-1.kg-1 | Mus musculus |
| F | 74.0 | % | Macaca fascicularis |
| F | 50.0 | % | Canis lupus familiaris |
| F | 100.0 | % | Rattus norvegicus |
| F | 100.0 | % | Mus musculus |
| T1/2 | 1.417 | hr | Homo sapiens |
| T1/2 | 10.5 | hr | Mus musculus |
| T1/2 | 24.0 | hr | Rattus norvegicus |
| T1/2 | 15.5 | hr | Canis lupus familiaris |
| T1/2 | 8.2 | hr | Macaca fascicularis |
| Vd | 9.5 | L.kg-1 | Macaca fascicularis |
| Vd | 15.3 | L.kg-1 | Canis lupus familiaris |
| Vd | 30.0 | L.kg-1 | Rattus norvegicus |
| Vd | 11.0 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 1.4 | nM | 8.85 | Inhibition of human recombinant SMO expressed in mouse C3H10T1/2 cells assessed ... | 19522463 |
| Molecular identity unknown | EC50 | = | 7.0 | nM | 8.15 | Inhibition of HedgeHog pathway in mouse C3H10T1/2 cells assessed as inhibition o... | 19522463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19522463 | 10.1021/jm900305z | Mus musculus | 5 |
| 19522463 | 10.1021/jm900305z | Cynomolgus monkey | 4 |
| 19522463 | 10.1021/jm900305z | Canis familiaris | 4 |
| 19522463 | 10.1021/jm900305z | Rattus norvegicus | 4 |
| 19522463 | 10.1021/jm900305z | NON-PROTEIN TARGET | 3 |
| 19522463 | 10.1021/jm900305z | Liver microsomes | 1 |
| 19522463 | 10.1021/jm900305z | Molecular identity unknown | 1 |
| 19522463 | 10.1021/jm900305z | Protein smoothened | 1 |
Data from ChEMBL 36 via Core Engine