Compound Detail
CHEMBL167055
NITECAPONE 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL167055 |
| Name | NITECAPONE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | UPMRZALMHVUCIN-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
18
Publications
2
Known Names
Molecular Properties
265.2
MW (Da)
1.57
ALogP
6
HBA
2
HBD
117.7
PSA (Ų)
0.21
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Activity Summary
EC50 2 meas. best 6.09
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2372 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| G-protein coupled receptor 35 CHEMBL1293267 | EC50 | 6.09 | 5.43 | 820.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | IC50 | = | 18.0 | nM | 7.75 | In vitro inhibitory activity against catechol O-methyltransferase of rat brain u... | 2704029 |
| G-protein coupled receptor 35 | EC50 | = | 820.0 | nM | 6.09 | Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole ce... | - |
| G-protein coupled receptor 35 | EC50 | = | 17100.0 | nM | 4.77 | Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arre... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20210G | G-protein coupled receptor 35 | 6 |
| 2704029 | 10.1021/jm00124a017 | Rattus norvegicus | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| 2704029 | 10.1021/jm00124a017 | Catechol O-methyltransferase | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 2704029 | 10.1021/jm00124a017 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine