Compound Detail
CHEMBL5405812
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C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]32)C1
Basic Information
| ChEMBL ID | CHEMBL5405812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEJDELDOOCQBCA-MHXSDRORSA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
2
Publications
0
Known Names
Molecular Properties
334.5
MW (Da)
3.57
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 837.55 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1013.04 | ng.hr.mL-1 | Homo sapiens |
| AUC | 529.62 | ng.hr.mL-1 | Homo sapiens |
| AUC | 639.69 | ng.hr.mL-1 | Homo sapiens |
| Cmax | 188.7 | nM | Homo sapiens |
| Cmax | 65.2 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 86.0 | nM | 7.07 | Inhibition of rat brain cortical membrane GABA alpha receptor by TBPS binding as... | 37849543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37849543 | 10.1021/acsmedchemlett.3c00388 | ADMET | 6 |
| 37849543 | 10.1021/acsmedchemlett.3c00388 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine