Compound Detail
CHEMBL3900752
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CC(C)N(C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3900752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOLGUSIUXDCCCM-HZCBDIJESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
471.7
MW (Da)
5.20
ALogP
5
HBA
1
HBD
51.7
PSA (Ų)
0.60
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 9.42 | 9.42 | 0.4 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.64 | 8.64 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 0.38 | nM | 9.42 | Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ... | 27487565 |
| D(2) dopamine receptor | Ki | = | 0.72 | nM | 9.14 | Displacement of [3H]spiperone from recombinant human D2L receptor expressed in C... | 27487565 |
| D(3) dopamine receptor | Ki | = | 1.4 | nM | 8.85 | Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expresse... | 27487565 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 2.3 | nM | 8.64 | Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i... | 27487565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27487565 | 10.1016/j.ejmech.2016.07.038 | 5-hydroxytryptamine receptor 1A | 1 |
| 27487565 | 10.1016/j.ejmech.2016.07.038 | D(3) dopamine receptor | 1 |
| 27487565 | 10.1016/j.ejmech.2016.07.038 | D(2) dopamine receptor | 1 |
| 27487565 | 10.1016/j.ejmech.2016.07.038 | 5-hydroxytryptamine receptor 2A | 1 |
| 27487565 | 10.1016/j.ejmech.2016.07.038 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine