Compound Detail
CHEMBL1237165
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Cl.O=C1Cc2c(ccc3c2OC[C@H](CNCCC2CCc4[nH]c5ccc(F)cc5c4C2)O3)N1
Basic Information
| ChEMBL ID | CHEMBL1237165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFPPFLISXNSKPS-OIBOYYEISA-N |
| Parent Compound | CHEMBL568538 |
| Active Moiety | CHEMBL568538 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
3.73
ALogP
4
HBA
3
HBD
75.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.62 | 7.62 | 24.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 24.0 | nM | 7.62 | Displacement of [3H]citalopram from human serotonin transporter expressed in HEK... | 19720528 |
| D(2) dopamine receptor | Ki | = | 24.0 | nM | 7.62 | Displacement of [3H]spiperone from D2 receptor | 19720528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19720528 | 10.1016/j.bmcl.2009.08.050 | Sodium-dependent serotonin transporter | 1 |
| 19720528 | 10.1016/j.bmcl.2009.08.050 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine