Compound Detail
CHEMBL28629
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Basic Information
| ChEMBL ID | CHEMBL28629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBYAEFPHWWOQHK-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
3.00
ALogP
8
HBA
0
HBD
62.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 8.0 | 7.575 | 10.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL2573 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.68 | 4.68 | 20800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6320.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 11880.0 | nM | Mus musculus |
| T1/2 | 1.97 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) exp... | 14998324 |
| Multidrug resistance-associated protein 1 | IC50 | = | 71.0 | nM | 7.15 | In vitro inhibitory activity against MRP1 (Multidrug resistance associated prote... | 14998324 |
| ATP-dependent translocase ABCB1 | IC50 | = | 2100.0 | nM | 5.68 | Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma... | 14998324 |
| Cytochrome P450 3A4 | IC50 | = | 20800.0 | nM | 4.68 | Inhibitory activity against cytochrome P450 3A4 | 14998324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998324 | 10.1021/jm0310129 | Mus musculus | 3 |
| 14998324 | 10.1021/jm0310129 | Multidrug resistance-associated protein 1 | 2 |
| 14998324 | 10.1021/jm0310129 | ATP-dependent translocase ABCB1 | 2 |
| 14998324 | 10.1021/jm0310129 | Cytochrome P450 3A4 | 1 |
| 16168641 | 10.1016/j.bmcl.2005.08.011 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine