Compound Detail
CHEMBL4096858
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CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4ccccc4s3)CC2)cc(C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL4096858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTFNKHQCBITNPG-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
5.34
ALogP
6
HBA
1
HBD
61.4
PSA (Ų)
0.43
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.57 | 5.485 | 2700.0 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 2.4 | nM | 8.62 | Displacement of [3H]spiperone from human D3 receptor expressed in CHO cell membr... | 28495386 |
| D(2) dopamine receptor | Ki | = | 2700.0 | nM | 5.57 | Displacement of [3H]spiperone from human D2-short receptor expressed in CHO cell... | 28495386 |
| D(2) dopamine receptor | Ki | = | 4000.0 | nM | 5.4 | Displacement of [3H]spiperone from human D2-long receptor expressed in CHO cell ... | 28495386 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 7100.0 | nM | 5.15 | Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... | 28495386 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28495386 | 10.1016/j.bmc.2017.04.036 | Unchecked | 8 |
| 28495386 | 10.1016/j.bmc.2017.04.036 | D(2) dopamine receptor | 2 |
| 28495386 | 10.1016/j.bmc.2017.04.036 | D(1A) dopamine receptor | 1 |
| 28495386 | 10.1016/j.bmc.2017.04.036 | D(1B) dopamine receptor | 1 |
| 28495386 | 10.1016/j.bmc.2017.04.036 | D(3) dopamine receptor | 1 |
| 28495386 | 10.1016/j.bmc.2017.04.036 | D(4) dopamine receptor | 1 |
| 28495386 | 10.1016/j.bmc.2017.04.036 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine