Compound Detail
CHEMBL33620
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COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL33620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCVFQRRBTCHIPK-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
564.8
MW (Da)
6.10
ALogP
7
HBA
0
HBD
70.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.14 | 10.14 | 0.1 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL2529 | IC50 | 8.39 | 7.935 | 4.1 | 2 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL3762 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.072 | nM | 10.14 | Inhibitory concentration of [3H]- nitrendipine binding against guinea pig cerebr... | 8496910 |
| Rattus norvegicus | IC50 | = | 3.7 | nM | 8.43 | Inhibition of [Ca2+] induced contraction of K+ depolarized rat aorta by 50% | 8496910 |
| Voltage-dependent L-type calcium channel subunit alpha-1C | IC50 | = | 4.1 | nM | 8.39 | Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in mo... | - |
| Voltage-dependent L-type calcium channel subunit alpha-1C | IC50 | = | 24.0 | nM | 7.62 | Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in ra... | - |
| Voltage-dependent L-type calcium channel subunit alpha-1C | IC50 | = | 33.0 | nM | 7.48 | Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in mo... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 8496910 | 10.1021/jm00062a015 | Unchecked | 1 |
| 8496910 | 10.1021/jm00062a015 | Rattus norvegicus | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine