Compound Detail
CHEMBL5403133
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CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)COC(=O)CN1CCOCC1.Cl
Basic Information
| ChEMBL ID | CHEMBL5403133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKLCHSGJVVTILC-ARZJKCABSA-N |
| Parent Compound | CHEMBL5498871 |
| Active Moiety | CHEMBL5498871 |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
0.53
ALogP
11
HBA
0
HBD
129.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.83
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 60.46 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 287.63 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 65.61 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 43.13 | nM | Rattus norvegicus |
| T1/2 | 0.144 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 14.79 | nM | 7.83 | Antiproliferative activity against human THP-1 cells assessed as inhibition of c... | 36115206 |
| MV4-11 | IC50 | = | 45.97 | nM | 7.34 | Antiproliferative activity against human MV4-11 cells assessed as cell growth in... | 36115206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36115206 | 10.1016/j.ejmech.2022.114694 | ADMET | 18 |
| 36115206 | 10.1016/j.ejmech.2022.114694 | MV4-11 | 11 |
| 36115206 | 10.1016/j.ejmech.2022.114694 | THP-1 | 7 |
| 36115206 | 10.1016/j.ejmech.2022.114694 | No relevant target | 3 |
| 36115206 | 10.1016/j.ejmech.2022.114694 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine