Compound Detail
CHEMBL515590
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CC(=O)[C@H]1[C@H](CC(=O)O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.CCN(CC)CC
Basic Information
| ChEMBL ID | CHEMBL515590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAKAHEVWHTZMLT-GEVNECDOSA-N |
| Parent Compound | CHEMBL1187699 |
| Active Moiety | CHEMBL1187699 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
376.5
MW (Da)
4.30
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Displacement of [35S]TBPS from Wistar rat brain GABAA receptor | 19290593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19290593 | 10.1021/jm801454a | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine