Compound Detail
CHEMBL53200
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COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCCCCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL53200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBCQCVSMIQCOMN-UFADHCMUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
6.88
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL5032 | IC50 | 7.0 | 7.0 | 99.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 99.0 | nM | 7.0 | Inhibition of [3H]WIN-35428 binding to dopamine transporter using of Cynomolgus ... | 9191960 |
| Sodium-dependent serotonin transporter | IC50 | = | 550.0 | nM | 6.26 | Inhibition of [3H]- citalopram binding to serotonin transporter of Cynomolgus mo... | 9191960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9191960 | 10.1021/jm960868t | Sodium-dependent dopamine transporter | 1 |
| 9191960 | 10.1021/jm960868t | Sodium-dependent serotonin transporter | 1 |
| 9191960 | 10.1021/jm960868t | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine