Compound Detail
CHEMBL89099
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Basic Information
| ChEMBL ID | CHEMBL89099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBMWQRZMZDCXNK-RBBKRZOGSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
2.86
ALogP
5
HBA
0
HBD
59.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.52
Kd 1 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | IC50 | 5.52 | 5.52 | 2990.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1S CHEMBL3805 | Kd | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | IC50 | = | 2990.0 | nM | 5.52 | In vitro vasorelaxant activity in circumferential strips of potassium-depolarize... | 1635059 |
| Unchecked | IC50 | = | 4700.0 | nM | 5.33 | Concentration required to cause 50% relaxation of maximal contraction in circumf... | 1311765 |
| Voltage-dependent L-type calcium channel subunit alpha-1S | Kd | = | 5100.0 | nM | 5.29 | In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem ... | 1311765 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1635059 | 10.1021/jm00092a011 | Rattus norvegicus | 5 |
| 1311765 | 10.1021/jm00082a020 | Voltage-gated L-type calcium channel | 3 |
| 1311765 | 10.1021/jm00082a020 | Unchecked | 1 |
| 1311765 | 10.1021/jm00082a020 | Voltage-dependent L-type calcium channel subunit alpha-1S | 1 |
| 1311765 | 10.1021/jm00082a020 | No relevant target | 1 |
| 1635059 | 10.1021/jm00092a011 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine