Compound Detail
CHEMBL4205526
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Basic Information
| ChEMBL ID | CHEMBL4205526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIDNTMJUJXPPFC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4300710 |
| Active Moiety | CHEMBL4300710 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
368.5
MW (Da)
4.21
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.84
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.84 | 6.84 | 146.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 6.22 | 6.22 | 595.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.11 | 6.11 | 772.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 5.67 | 5.67 | 2117.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.52 | 5.52 | 3027.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.3 | 5.3 | 4963.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 146.0 | nM | 6.84 | Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i... | 29730027 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 595.0 | nM | 6.22 | Antagonist activity at human 5-HT1A receptor expressed in CHO-K1 cells co-expres... | 29730027 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 772.0 | nM | 6.11 | Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ... | 29730027 |
| Alpha-1A adrenergic receptor | Ki | = | 2117.0 | nM | 5.67 | Displacement of [3H]prazosin from recombinant human alpha1 adrenoceptor expresse... | 29730027 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 3027.0 | nM | 5.52 | Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO c... | 29730027 |
| D(2) dopamine receptor | Ki | = | 4963.0 | nM | 5.3 | Displacement of [3H]methylspiperonee from recombinant human D2 receptor expresse... | 29730027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29730027 | 10.1016/j.bmcl.2018.04.059 | Mus musculus | 17 |
| 29730027 | 10.1016/j.bmcl.2018.04.059 | 5-hydroxytryptamine receptor 1A | 5 |
| 29730027 | 10.1016/j.bmcl.2018.04.059 | Alpha-1A adrenergic receptor | 1 |
| 29730027 | 10.1016/j.bmcl.2018.04.059 | D(2) dopamine receptor | 1 |
| 29730027 | 10.1016/j.bmcl.2018.04.059 | 5-hydroxytryptamine receptor 7 | 1 |
| 29730027 | 10.1016/j.bmcl.2018.04.059 | 5-hydroxytryptamine receptor 6 | 1 |
| 29730027 | 10.1016/j.bmcl.2018.04.059 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine