Compound Detail
CHEMBL399831
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL399831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIYWRNLYKJKHAM-MDOVXXIYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
2.51
ALogP
6
HBA
1
HBD
66.4
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.45 | 4.45 | 35500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde form... | 15679319 |
| Sodium-dependent dopamine transporter | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of human DAT expressed in MDCK cells using [3H]-dopamine as substrate... | 24112084 |
| Cytochrome P450 2D6 | IC50 | = | 35500.0 | nM | 4.45 | Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde form... | 15679319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17521910 | 10.1016/j.bmc.2007.04.046 | B16 | 8 |
| 18570470 | 10.1021/np800041t | Ileum | 2 |
| 24112084 | 10.1021/np400452n | Sodium-dependent dopamine transporter | 2 |
| 17521910 | 10.1016/j.bmc.2007.04.046 | MAP kinase p38 | 1 |
| 17521910 | 10.1016/j.bmc.2007.04.046 | Mitogen-activated protein kinase 1 | 1 |
| 15679319 | 10.1021/np0401765 | Cytochrome P450 3A4 | 1 |
| 15679319 | 10.1021/np0401765 | Cytochrome P450 2D6 | 1 |
| 24112084 | 10.1021/np400452n | Sodium-dependent serotonin transporter | 1 |
| 24112084 | 10.1021/np400452n | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine