Compound Detail
CHEMBL597782
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CN1CCC(C(c2ccc(Cl)cc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL597782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUDJCWKOPXBSPH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
516.1
MW (Da)
6.09
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N-type calcium channel alpha-1b/alpha2delta-1/beta-1b CHEMBL4106160 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b CHEMBL3988638 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N-type calcium channel alpha-1b/alpha2delta-1/beta-1b | IC50 | = | 40.0 | nM | 7.4 | Inhibition of N type calcium channel alpha-1b/alpha-2-delta-1/beta-1b expressed ... | 20117000 |
| Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of L-type calcium channel alpha-1c/alpha-2-delta-1/beta-1b expressed ... | 20117000 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20117000 | 10.1016/j.bmcl.2010.01.008 | No relevant target | 1 |
| 20117000 | 10.1016/j.bmcl.2010.01.008 | Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b | 1 |
| 20117000 | 10.1016/j.bmcl.2010.01.008 | N-type calcium channel alpha-1b/alpha2delta-1/beta-1b | 1 |
Data from ChEMBL 36 via Core Engine