Compound Detail
CHEMBL107949
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CN(CCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OCO2
Basic Information
| ChEMBL ID | CHEMBL107949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTCZSWHPFSCCJV-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
5.69
ALogP
7
HBA
1
HBD
71.5
PSA (Ų)
0.44
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 7.5 | 6.9433 | 32.0 | 6 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL3762 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 32.0 | nM | 7.5 | Compound was tested for [Ca2+] overload inhibitory activity in the veratridine-i... | 10447958 |
| Rattus norvegicus | IC50 | = | 33.0 | nM | 7.48 | Compound was tested in vitro for [Ca2+] antagonistic activity in K+-depolarized ... | 10447958 |
| Voltage-dependent L-type calcium channel subunit alpha-1C | IC50 | = | 62.0 | nM | 7.21 | In vitro inhibition of K+ induced contractions of the isolated rat aorta. | 9784106 |
| Rattus norvegicus | IC50 | = | 62.0 | nM | 7.21 | Compound was tested in vitro for [Ca2+] antagonistic activity in K+-depolarized ... | 10447958 |
| Rattus norvegicus | IC50 | = | 320.0 | nM | 6.5 | Compound was tested for [Ca2+] overload inhibitory activity in the veratridine-i... | 10447958 |
| Rattus norvegicus | IC50 | = | 320.0 | nM | 6.5 | Compound was tested for [Ca2+] overload inhibitory activity in the veratridine-i... | 10447958 |
| Rattus norvegicus | IC50 | = | 340.0 | nM | 6.47 | Compound was tested in vitro for [Ca2+] antagonistic activity in K+-depolarized ... | 10447958 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10447958 | 10.1021/jm9900927 | Rattus norvegicus | 6 |
| 10447958 | 10.1021/jm9900927 | Oryctolagus cuniculus | 6 |
| 10447958 | 10.1021/jm9900927 | Canis familiaris | 3 |
| 9784106 | 10.1021/jm980335f | Seed linoleate 13S-lipoxygenase-1 | 2 |
| 9784106 | 10.1021/jm980335f | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 9784106 | 10.1021/jm980335f | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine