Compound Detail
CHEMBL2206429
DIMETHYLAMINOMICHELIOLIDE HYDROCHLORIDE Enter ChEMBL ID:
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CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)C)[C@@H]2CC1.Cl
Basic Information
| ChEMBL ID | CHEMBL2206429 |
| Name | DIMETHYLAMINOMICHELIOLIDE HYDROCHLORIDE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKHJWBSQJWCFMA-GMFVQMBMSA-N |
| Parent Compound | CHEMBL2220079 |
| Active Moiety | CHEMBL2220079 |
2
Targets
2
Activities
1
Assay Types
18
PK Parameters
5
Publications
0
Known Names
Molecular Properties
293.4
MW (Da)
1.98
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 4.76 | 4.76 | 17200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.67 | 4.67 | 21500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 44812.3 | ng.hr.mL-1 | Mus musculus |
| AUC | 43943.7 | ng.hr.mL-1 | Mus musculus |
| AUC | 50326.8 | ng.hr.mL-1 | Mus musculus |
| AUC | 49633.6 | ng.hr.mL-1 | Mus musculus |
| CL | 37.67 | mL.min-1.kg-1 | Mus musculus |
| CL | 51.33 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 316621.79 | nM | Mus musculus |
| Cmax | 64653.56 | nM | Mus musculus |
| F | 75.0 | % | Mus musculus |
| MRT | 3.52 | hr | Mus musculus |
| MRT | 1.51 | hr | Mus musculus |
| MRT | 9.85 | hr | Mus musculus |
| MRT | 8.85 | hr | Mus musculus |
| T1/2 | 18.92 | hr | Mus musculus |
| T1/2 | 9.82 | hr | Mus musculus |
| Tmax | 0.19 | hr | Mus musculus |
| Vd | 88.18 | L.kg-1 | Mus musculus |
| Vd | 47.38 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 17200.0 | nM | 4.76 | Cytotoxicity against human HL60 cells after 18 hrs by annexin-V labeling-based f... | 22985027 |
| NON-PROTEIN TARGET | IC50 | = | 21500.0 | nM | 4.67 | Cytotoxicity against human HL60/A cells after 18 hrs by annexin-V labeling-based... | 22985027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22985027 | 10.1021/jm301064b | Mus musculus | 30 |
| 22985027 | 10.1021/jm301064b | NON-PROTEIN TARGET | 10 |
| 22985027 | 10.1021/jm301064b | No relevant target | 3 |
| 22985027 | 10.1021/jm301064b | Plasma | 1 |
| 22985027 | 10.1021/jm301064b | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine