Compound Detail
CHEMBL596185
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COc1ccc(C2=NN(CCCCCNCC[C@H](Oc3cccc4ccccc34)c3cccs3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
Basic Information
| ChEMBL ID | CHEMBL596185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOGSMHDQGODXBS-HHMOXRITSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
637.9
MW (Da)
8.02
ALogP
7
HBA
1
HBD
72.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.64
Ki 2 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.39 | 6.39 | 404.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.14 | 6.14 | 726.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.66 | 5.66 | 2190.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.34 | 5.34 | 4598.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.18 | 5.18 | 6630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 23.0 | nM | 7.64 | Inhibition of PDE4D2 assessed as cAMP hydrolysis | 19740668 |
| Sodium-dependent serotonin transporter | IC50 | = | 404.0 | nM | 6.39 | Inhibition of [3H]5HT reuptake at human SERT expressed in HEK293 cells | 19740668 |
| Sodium-dependent serotonin transporter | Ki | = | 726.0 | nM | 6.14 | Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cel... | 19740668 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 2190.0 | nM | 5.66 | Inhibition of [3H]NE reuptake at human NET expressed in HEK cells | 19740668 |
| Sodium-dependent dopamine transporter | Ki | = | 4598.0 | nM | 5.34 | Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cell... | 19740668 |
| Sodium-dependent dopamine transporter | IC50 | = | 6630.0 | nM | 5.18 | Inhibition of [3H]DA reuptake at human DAT expressed in HEK293 cells | 19740668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19740668 | 10.1016/j.bmc.2009.08.025 | Sodium-dependent dopamine transporter | 2 |
| 19740668 | 10.1016/j.bmc.2009.08.025 | Sodium-dependent serotonin transporter | 2 |
| 19740668 | 10.1016/j.bmc.2009.08.025 | Sodium-dependent noradrenaline transporter | 2 |
| 19740668 | 10.1016/j.bmc.2009.08.025 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
Data from ChEMBL 36 via Core Engine