Compound Detail
CHEMBL260506
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Basic Information
| ChEMBL ID | CHEMBL260506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGXUIJCWJSVVRX-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
4.94
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 6.22 | 6.22 | 600.0 | 2 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | EC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | EC50 | = | 600.0 | nM | 6.22 | Activity at MDR1 (unknown origin) expressed in MDCK cells using calcein AM as su... | 23374872 |
| ATP-dependent translocase ABCB1 | EC50 | = | 600.0 | nM | 6.22 | Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as cal... | 25379609 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | EC50 | = | 15000.0 | nM | 4.82 | Activity at BCRP (unknown origin) expressed in MDCK cells using rhodamine 123 as... | 23374872 |
| Multidrug resistance-associated protein 1 | EC50 | = | 21000.0 | nM | 4.68 | Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as su... | 23374872 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18276145 | 10.1016/j.bmc.2008.01.055 | Caco-2 | 3 |
| 18276145 | 10.1016/j.bmc.2008.01.055 | Unchecked | 1 |
| 18276145 | 10.1016/j.bmc.2008.01.055 | ATP-dependent translocase ABCB1 | 1 |
| 23374872 | 10.1016/j.bmcl.2012.12.084 | Caco-2 | 1 |
| 23374872 | 10.1016/j.bmcl.2012.12.084 | Multidrug resistance-associated protein 1 | 1 |
| 23374872 | 10.1016/j.bmcl.2012.12.084 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 23374872 | 10.1016/j.bmcl.2012.12.084 | ATP-dependent translocase ABCB1 | 1 |
| 25379609 | 10.1021/jm501640e | ATP-dependent translocase ABCB1 | 1 |
| 25379609 | 10.1021/jm501640e | Multidrug resistance-associated protein 1 | 1 |
| 25379609 | 10.1021/jm501640e | ADMET | 1 |
Data from ChEMBL 36 via Core Engine