Compound Detail
CHEMBL4588223
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Basic Information
| ChEMBL ID | CHEMBL4588223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRDMUTPPUQEEPQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4594654 |
| Active Moiety | CHEMBL4594654 |
5
Targets
5
Activities
2
Assay Types
9
PK Parameters
9
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
4.23
ALogP
5
HBA
1
HBD
49.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.79
IC50 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.79 | 8.79 | 1.6 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.6 | 7.6 | 25.1 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.5 | 7.5 | 31.6 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.47 | 7.47 | 33.9 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 4.51 | 4.51 | 31200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 18.1 | nmol/g.min | Rattus norvegicus |
| AUC | 7173.4 | nmol/g.min | Rattus norvegicus |
| Cmax | 95.0 | nM | Rattus norvegicus |
| Cmax | 157.9 | nmol/g | Rattus norvegicus |
| T1/2 | 1.71 | hr | Rattus norvegicus |
| T1/2 | 0.1033 | hr | Rattus norvegicus |
| T1/2 | 2.367 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.622 | nM | 8.79 | Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cell... | 31112892 |
| Alpha-1D adrenergic receptor | Ki | = | 25.12 | nM | 7.6 | Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed ... | 31112892 |
| Alpha-1B adrenergic receptor | Ki | = | 31.62 | nM | 7.5 | Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed ... | 31112892 |
| Alpha-1A adrenergic receptor | Ki | = | 33.88 | nM | 7.47 | Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed ... | 31112892 |
| SH-SY5Y | IC50 | = | 31200.0 | nM | 4.51 | Cytotoxicity against human SH-SY5Y cells assessed as reduction in cell viability... | 31112892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31112892 | 10.1016/j.ejmech.2019.05.024 | ADMET | 16 |
| 31112892 | 10.1016/j.ejmech.2019.05.024 | Rattus norvegicus | 10 |
| 31112892 | 10.1016/j.ejmech.2019.05.024 | SH-SY5Y | 7 |
| 31112892 | 10.1016/j.ejmech.2019.05.024 | 5-hydroxytryptamine receptor 1A | 3 |
| 31112892 | 10.1016/j.ejmech.2019.05.024 | Mus musculus | 2 |
| 31112892 | 10.1016/j.ejmech.2019.05.024 | Alpha-1A adrenergic receptor | 2 |
| 31112892 | 10.1016/j.ejmech.2019.05.024 | Alpha-1B adrenergic receptor | 2 |
| 31112892 | 10.1016/j.ejmech.2019.05.024 | Alpha-1D adrenergic receptor | 2 |
| 31112892 | 10.1016/j.ejmech.2019.05.024 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine