Compound Detail
CHEMBL33344
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COc1cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)oc4ccccc34)cc2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL33344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAWNYERCACRCDG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
581.7
MW (Da)
6.36
ALogP
8
HBA
0
HBD
87.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.23 | 9.23 | 0.6 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.59 | nM | 9.23 | Inhibitory concentration of [3H]- nitrendipine binding against guinea pig cerebr... | 8496910 |
| Rattus norvegicus | IC50 | = | 5.8 | nM | 8.24 | Inhibition of [Ca2+] induced contraction of K+ depolarized rat aorta by 50% | 8496910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8496910 | 10.1021/jm00062a015 | Unchecked | 1 |
| 8496910 | 10.1021/jm00062a015 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine