Compound Detail
CHEMBL4227475
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CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4227475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCCQNBXHUMKLFW-HNQRYHMESA-N |
| Parent Compound | CHEMBL1551597 |
| Active Moiety | CHEMBL1551597 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
6.03
ALogP
4
HBA
1
HBD
58.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent T-type calcium channel subunit alpha-1H CHEMBL1859 | IC50 | 5.7 | 5.7 | 2000.0 | 2 |
| Voltage-dependent N-type calcium channel subunit alpha-1B CHEMBL4478 | IC50 | 5.16 | 5.16 | 7000.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 5.09 | 5.09 | 8210.0 | 2 |
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 | = | 2000.0 | nM | 5.7 | Inhibition of recombinant human Cav3.2-alpha1 expressed in HEK293T cells assesse... | 29622412 |
| Voltage-dependent T-type calcium channel subunit alpha-1H | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human T type calcium channel Cav3.2 expressed in HEK-293T cells as... | 32828422 |
| Voltage-dependent N-type calcium channel subunit alpha-1B | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of Cav2.2 in human SH-SY5Y cells assessed as decrease in KCl-induced ... | 29622412 |
| Voltage-dependent N-type calcium channel subunit alpha-1B | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of human N type calcium channel Cav2.2 endogenously expressed in SH-S... | 32828422 |
| SARS-CoV-2 | IC50 | = | 8210.0 | nM | 5.09 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
| SARS-CoV-2 | IC50 | = | 8210.0 | nM | 5.09 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL4495565 | Vero C1008 | 2 |
| - | 10.6019/CHEMBL4495565 | ADMET | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 29622412 | 10.1016/j.bmc.2018.03.031 | Voltage-dependent N-type calcium channel subunit alpha-1B | 1 |
| 29622412 | 10.1016/j.bmc.2018.03.031 | Voltage-dependent T-type calcium channel subunit alpha-1H | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 32828422 | 10.1016/j.bmc.2020.115655 | Voltage-dependent N-type calcium channel subunit alpha-1B | 1 |
| 32828422 | 10.1016/j.bmc.2020.115655 | Voltage-dependent T-type calcium channel subunit alpha-1H | 1 |
Data from ChEMBL 36 via Core Engine