Compound Detail
CHEMBL1087720
TRIMETHYLAPIGENIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1087720 |
| Name | TRIMETHYLAPIGENIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXJJBDHPUHUUHD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
28
PK Parameters
17
Publications
0
Known Names
Molecular Properties
312.3
MW (Da)
3.49
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1.96 | ug.hr/g | Rattus norvegicus |
| AUC | 2.5 | ug.hr/g | Rattus norvegicus |
| AUC | 1.88 | ug.hr/g | Rattus norvegicus |
| AUC | 3.01 | ug.hr/g | Rattus norvegicus |
| AUC | 7.83 | ug.hr/g | Rattus norvegicus |
| AUC | 275660.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6960.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 6.3 | ml/hr | Rattus norvegicus |
| CL | 337.0 | ml/hr | Rattus norvegicus |
| Cmax | 1.1 | ug/g | Rattus norvegicus |
| Cmax | 1.43 | ug/g | Rattus norvegicus |
| Cmax | 1.41 | ug/g | Rattus norvegicus |
| Cmax | 1.64 | ug/g | Rattus norvegicus |
| Cmax | 3.01 | ug/g | Rattus norvegicus |
| Cmax | 2817.62 | nM | Rattus norvegicus |
| F | 1.75 | % | Rattus norvegicus |
| ka | 8.53 | /hr | Rattus norvegicus |
| Ke | 0.32 | /hr | Rattus norvegicus |
| Ke | 0.15 | /hr | Rattus norvegicus |
| T1/2 | 4.19 | hr | Rattus norvegicus |
| T1/2 | 5.04 | hr | Rattus norvegicus |
| Tmax | 3.14 | hr | Rattus norvegicus |
| Tmax | 3.43 | hr | Rattus norvegicus |
| Tmax | 1.76 | hr | Rattus norvegicus |
| Tmax | 3.43 | hr | Rattus norvegicus |
| Tmax | 2.64 | hr | Rattus norvegicus |
| Tmax | 0.85 | hr | Rattus norvegicus |
| Vd | 2385.1 | ml | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 1400.0 | nM | 5.85 | TP_TRANSPORTER: drug resistance (vincristine) in AML-2/D100 cells | 15240100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22961680 | 10.1124/dmd.112.047142 | Rattus norvegicus | 13 |
| 22961680 | 10.1124/dmd.112.047142 | ADMET | 12 |
| 21493073 | 10.1016/j.bmc.2011.03.040 | 3T3-L1 | 6 |
| 33038547 | 10.1016/j.bmcl.2020.127606 | Unchecked | 3 |
| 22961680 | 10.1124/dmd.112.047142 | Liver | 3 |
| 22961680 | 10.1124/dmd.112.047142 | Kidney | 3 |
| 22961680 | 10.1124/dmd.112.047142 | Brain | 3 |
| 22961680 | 10.1124/dmd.112.047142 | Lung | 3 |
| 28408221 | 10.1016/j.bmcl.2017.03.057 | RAW264.7 | 2 |
| 33508466 | 10.1016/j.bmcl.2021.127828 | Candida albicans | 1 |
| 20362442 | 10.1016/j.bmcl.2010.03.054 | KB | 1 |
| - | 10.1007/s00044-011-9570-z | Avian myoblastosis virus polyprotein II | 1 |
| 15240100 | 10.1016/j.bbrc.2004.06.020 | ATP-dependent translocase ABCB1 | 1 |
| 21907578 | 10.1016/j.bmcl.2011.08.077 | Unchecked | 1 |
| 21530273 | 10.1016/j.bmc.2011.04.010 | Aspergillus niger | 1 |
| 20362442 | 10.1016/j.bmcl.2010.03.054 | Vero | 1 |
| 20362442 | 10.1016/j.bmcl.2010.03.054 | NCI-H187 | 1 |
Data from ChEMBL 36 via Core Engine