Compound Detail
CHEMBL34058
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COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)oc4ccccc34)cc2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL34058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQKXFLGSXCVXCX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
6.35
ALogP
7
HBA
0
HBD
78.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.19 | 9.19 | 0.7 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.7 | 7.7 | 20.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.65 | nM | 9.19 | Inhibitory concentration of [3H]- nitrendipine binding against guinea pig cerebr... | 8496910 |
| Rattus norvegicus | IC50 | = | 20.2 | nM | 7.7 | 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