Compound Detail
CHEMBL499461
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COc1ccc(C2=NN(CCCCCNCC[C@@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)C(=O)C3CC=CCC23)cc1OC
Basic Information
| ChEMBL ID | CHEMBL499461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXJNTMSGRQZRFO-DQZOQLMQSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
649.8
MW (Da)
7.82
ALogP
6
HBA
1
HBD
72.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.97
Ki 3 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 6.97 | 6.97 | 106.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.76 | 6.76 | 173.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.35 | 5.35 | 4492.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.18 | 5.18 | 6567.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.17 | 5.17 | 6811.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 65.0 | nM | 7.19 | Displacement of [125I]RTI55 from human recombinant SERT expressed in HEK293 cell... | 19014888 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 106.0 | nM | 6.97 | Inhibition of PDE4D2 by rapid fluorescence based assay | 19014888 |
| Sodium-dependent serotonin transporter | IC50 | = | 173.0 | nM | 6.76 | Inhibition of [3H]5HT from human recombinant SERT expressed in HEK293 cells | 19014888 |
| Sodium-dependent dopamine transporter | Ki | = | 4492.0 | nM | 5.35 | Displacement of [125I]RTI55 from human recombinant DAT expressed in HEK293 cells | 19014888 |
| Sodium-dependent noradrenaline transporter | Ki | = | 6567.0 | nM | 5.18 | Displacement of [125I]RTI55 from human recombinant NET expressed in HEK293 cells | 19014888 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 6811.0 | nM | 5.17 | Inhibition of [3H]NE from human recombinant NET expressed in HEK293 cells | 19014888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19014888 | 10.1016/j.bmc.2008.10.065 | Sodium-dependent dopamine transporter | 2 |
| 19014888 | 10.1016/j.bmc.2008.10.065 | Sodium-dependent serotonin transporter | 2 |
| 19014888 | 10.1016/j.bmc.2008.10.065 | Sodium-dependent noradrenaline transporter | 2 |
| 19014888 | 10.1016/j.bmc.2008.10.065 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
Data from ChEMBL 36 via Core Engine