Compound Detail
CHEMBL536352
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
CCC(C)C(=O)[C@]12C(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C(=O)C(CC=C(C)C)=C2O
Basic Information
| ChEMBL ID | CHEMBL536352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHPDSOCOUJHGHE-ACJQSPJVSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
550.8
MW (Da)
9.38
ALogP
4
HBA
1
HBD
71.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.7 | 5.7 | 2000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of glutamate transporter (unknown origin) assessed as suppression of ... | 27280968 |
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of GABA transporter (unknown origin) assessed as suppression of synap... | 27280968 |
| Sodium-dependent serotonin transporter | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of serotonin transporter (unknown origin) assessed as suppression of ... | 27280968 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of norepinephrine transporter (unknown origin) assessed as suppressio... | 27280968 |
| Sodium-dependent dopamine transporter | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of dopamine transporter (unknown origin) assessed as suppression of s... | 27280968 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27280968 | 10.1021/acs.jnatprod.5b01063 | Unchecked | 2 |
| 27280968 | 10.1021/acs.jnatprod.5b01063 | Sodium-dependent serotonin transporter | 1 |
| 27280968 | 10.1021/acs.jnatprod.5b01063 | Sodium-dependent noradrenaline transporter | 1 |
| 27280968 | 10.1021/acs.jnatprod.5b01063 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine