Compound Detail
CHEMBL3609823
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COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CC(C)(C)c2cc(F)ccc2[C@@H]1C(C)C
Basic Information
| ChEMBL ID | CHEMBL3609823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAFYOFMRFOIFOW-IGYGKHONSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
523.7
MW (Da)
6.01
ALogP
5
HBA
1
HBD
67.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent T-type calcium channel subunit alpha-1H CHEMBL1859 | IC50 | 6.68 | 6.68 | 207.0 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940 | IC50 | 6.36 | 6.36 | 434.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-dependent T-type calcium channel subunit alpha-1H | IC50 | = | 207.0 | nM | 6.68 | Inhibition of recombinant Cav3.2 channel (unknown origin) expressed in HEK293 ce... | 26231163 |
| Voltage-dependent L-type calcium channel subunit alpha-1C | IC50 | = | 434.0 | nM | 6.36 | Inhibition of recombinant Cav1.2 channel (unknown origin) expressed in HEK293 ce... | 26231163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26231163 | 10.1016/j.bmcl.2015.07.038 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 26231163 | 10.1016/j.bmcl.2015.07.038 | Voltage-dependent T-type calcium channel subunit alpha-1H | 1 |
Data from ChEMBL 36 via Core Engine