Compound Detail
CHEMBL1097450
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Basic Information
| ChEMBL ID | CHEMBL1097450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBVSBHNMBFLJDY-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
298.3
MW (Da)
1.32
ALogP
6
HBA
0
HBD
96.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.65
IC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 5.65 | 5.65 | 2230.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.82 | 4.82 | 15320.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | EC50 | 4.34 | 4.34 | 46000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | EC50 | = | 2230.0 | nM | 5.65 | Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation b... | 20684594 |
| MDA-MB-231 | IC50 | = | 15320.0 | nM | 4.82 | Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay | 20435479 |
| Multidrug resistance-associated protein 1 | EC50 | = | 46000.0 | nM | 4.34 | Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by... | 20684594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20435479 | 10.1016/j.bmc.2010.03.077 | MDA-MB-231 | 3 |
| 20684594 | 10.1021/jm100066y | ATP-dependent translocase ABCB1 | 1 |
| 20684594 | 10.1021/jm100066y | Multidrug resistance-associated protein 1 | 1 |
| 20684594 | 10.1021/jm100066y | MDCK | 1 |
Data from ChEMBL 36 via Core Engine