Compound Detail
CHEMBL283438
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Basic Information
| ChEMBL ID | CHEMBL283438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSTWYWCXYVRVGR-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
11
PK Parameters
5
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
2.85
ALogP
5
HBA
2
HBD
91.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 7.19 | 6.965 | 65.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.87 | 5.87 | 1360.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL2573 | IC50 | 5.48 | 5.015 | 3320.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 94000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 76000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 123000.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 37000.0 | nM | Mus musculus |
| Cmax | 84000.0 | nM | Mus musculus |
| Cmax | 13000.0 | nM | Mus musculus |
| F | 81.0 | % | Mus musculus |
| F | 52.0 | % | Mus musculus |
| T1/2 | 4.6 | hr | Mus musculus |
| T1/2 | 2.6 | hr | Mus musculus |
| T1/2 | 6.0 | 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 | = | 65.0 | nM | 7.19 | Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) exp... | 14998324 |
| Multidrug resistance-associated protein 1 | IC50 | = | 183.0 | nM | 6.74 | In vitro inhibitory activity against MRP1 (Multidrug resistance associated prote... | 14998324 |
| Cytochrome P450 3A4 | IC50 | = | 1360.0 | nM | 5.87 | Inhibitory activity against cytochrome P450 3A4 | 14998324 |
| ATP-dependent translocase ABCB1 | IC50 | = | 3320.0 | nM | 5.48 | Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma... | 14998324 |
| ATP-dependent translocase ABCB1 | IC50 | = | 28300.0 | nM | 4.55 | In vitro inhibitory activity against P-glycoprotein expressed in murine mammary ... | 14998324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998324 | 10.1021/jm0310129 | Mus musculus | 11 |
| 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