Compound Detail
CHEMBL137648
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O=C(CCCN1CCC2(CC1)C(=O)N(Cc1cccc(F)c1)CN2c1ccccc1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL137648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXZKTRNEOISOCA-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
5.27
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.12
Ki 2 meas. best 10.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL339 | Ki | 10.64 | 10.64 | 0.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | Ki | 8.28 | 8.28 | 5.3 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 5.12 | 5.12 | 7660.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 0.023 | nM | 10.64 | Displacement of [3H]spiperone from dopamine receptor D2 | 1531364 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 5.3 | nM | 8.28 | The compound was tested in vitro for binding affinity towards 5-hydroxytryptamin... | 1531364 |
| SARS-CoV-2 | IC50 | = | 7660.0 | nM | 5.12 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
| SARS-CoV-2 | IC50 | = | 7660.0 | nM | 5.12 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL4495565 | Vero C1008 | 2 |
| - | 10.6019/CHEMBL4495565 | ADMET | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 1531364 | 10.1021/jm00081a002 | D(2) dopamine receptor | 1 |
| 1531364 | 10.1021/jm00081a002 | Serotonin 2 (5-HT2) receptor | 1 |
| 1531364 | 10.1021/jm00081a002 | Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine