Compound Detail
CHEMBL288524
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Basic Information
| ChEMBL ID | CHEMBL288524 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXMVQBDHMBOHDH-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
201.3
MW (Da)
2.99
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.08
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 7.1 | 7.06 | 80.0 | 2 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.08 | 7.08 | 83.2 | 1 |
| Phenylethanolamine N-methyltransferase CHEMBL2331 | Ki | 4.57 | 4.57 | 27000.0 | 1 |
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 80.0 | nM | 7.1 | In vitro inhibition of norepinephrine (NE) uptake in crude rat brain synaptosome... | 3257267 |
| Sodium-dependent dopamine transporter | Ki | = | 83.18 | nM | 7.08 | Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radiolig... | 11063611 |
| Rattus norvegicus | IC50 | = | 95.0 | nM | 7.02 | In vitro inhibition of serotonin (5-HT) uptake in crude rat brain synaptosomes | 3257267 |
| Phenylethanolamine N-methyltransferase | Ki | = | 27000.0 | nM | 4.57 | Inhibitory constant against bovine phenylethanolamine N-methyl-transferase | 11412985 |
| Phenylethanolamine N-methyltransferase | Ki | = | 51000.0 | nM | 4.29 | Inhibitory constant against human phenylethanolamine N-methyl-transferase over-e... | 11412985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11412985 | 10.1016/s0960-894x(01)00245-1 | Phenylethanolamine N-methyltransferase | 2 |
| 3257267 | 10.1021/jm00396a030 | Rattus norvegicus | 2 |
| 11412985 | 10.1016/s0960-894x(01)00245-1 | Unchecked | 1 |
| 3257267 | 10.1021/jm00396a030 | Unchecked | 1 |
| 11063611 | 10.1021/jm990472s | Sodium-dependent dopamine transporter | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine