Compound Detail
CHEMBL2203406
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CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
Basic Information
| ChEMBL ID | CHEMBL2203406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXYZJXCNTMMWEO-BERHBOFZSA-N |
22
Targets
28
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
478.7
MW (Da)
4.16
ALogP
6
HBA
3
HBD
91.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 26 meas. best 9.3
EC50 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL3138 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 8.77 | 8.4 | 1.7 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 8.44 | 8.07 | 3.6 | 3 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.68 | 6.545 | 21.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.69 | 6.69 | 205.0 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 6.65 | 6.65 | 224.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.36 | 6.36 | 436.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 6.28 | 6.28 | 531.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.18 | 6.18 | 666.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.15 | 6.15 | 708.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.13 | 6.13 | 745.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.12 | 6.025 | 762.0 | 2 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 6.11 | 6.11 | 770.0 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 6.05 | 6.05 | 893.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 5.93 | 5.93 | 1184.0 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 5.64 | 5.64 | 2297.0 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 5.64 | 5.64 | 2279.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.59 | 5.59 | 2568.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.55 | 5.55 | 2841.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.0 | 5.0 | 10127.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine