Compound Detail
CHEMBL95823
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Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN[C@@H](C)C4)c3c2)sc2ccc(Cl)cc12
Basic Information
| ChEMBL ID | CHEMBL95823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYJTURUCNQJUDF-AWEZNQCLSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
487.1
MW (Da)
5.01
ALogP
6
HBA
2
HBD
74.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 8.9 | 8.9 | 1.3 | 2 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 6.4 | 6.4 | 398.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 1.259 | nM | 8.9 | Binding affinity against human 5-hydroxytryptamine 6 receptor | 11597412 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 1.259 | nM | 8.9 | Binding affinity to human cloned 5-HT6 receptor in HeLa cells using [3H]- LSD as... | 11597412 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 398.11 | nM | 6.4 | Binding affinity to human cloned 5-hydroxytryptamine 1D receptor in CHO cells us... | 11597412 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1000.0 | nM | 6.0 | Binding affinity to human cloned 5-hydroxytryptamine 1A receptor in HEK 293 cell... | 11597412 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 2511.89 | nM | 5.6 | Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells us... | 11597412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11597412 | 10.1016/s0960-894x(01)00558-3 | 5-hydroxytryptamine receptor 6 | 2 |
| 11597412 | 10.1016/s0960-894x(01)00558-3 | Unchecked | 1 |
| 11597412 | 10.1016/s0960-894x(01)00558-3 | 5-hydroxytryptamine receptor 1A | 1 |
| 11597412 | 10.1016/s0960-894x(01)00558-3 | 5-hydroxytryptamine receptor 1B | 1 |
| 11597412 | 10.1016/s0960-894x(01)00558-3 | 5-hydroxytryptamine receptor 1D | 1 |
| 11597412 | 10.1016/s0960-894x(01)00558-3 | 5-hydroxytryptamine receptor 2A | 1 |
| 11597412 | 10.1016/s0960-894x(01)00558-3 | 5-hydroxytryptamine receptor 2B | 1 |
| 11597412 | 10.1016/s0960-894x(01)00558-3 | 5-hydroxytryptamine receptor 2C | 1 |
| 11597412 | 10.1016/s0960-894x(01)00558-3 | 5-hydroxytryptamine receptor 7 | 1 |
| 11597412 | 10.1016/s0960-894x(01)00558-3 | D(2) dopamine receptor | 1 |
| 11597412 | 10.1016/s0960-894x(01)00558-3 | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine