Compound Detail
CHEMBL168831
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COc1cc(N(C)C(=O)Cc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL168831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFRUTEYMLMTACQ-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
548.0
MW (Da)
5.33
ALogP
8
HBA
0
HBD
96.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.5
IC50 2 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Mus musculus CHEMBL375 | EC50 | 6.5 | 6.19 | 320.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 6.19 | 6.19 | 640.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.88 | 5.88 | 1330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | EC50 | = | 320.0 | nM | 6.5 | Compound was evaluated in vivo for its inhibitory activity against MRP1-transfec... | 11958985 |
| Multidrug resistance-associated protein 1 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of MRP1 (unknown origin) | 29016119 |
| ATP-dependent translocase ABCB1 | EC50 | = | 640.0 | nM | 6.19 | In vitro for its inhibitory activity against MRP1-transfected HeLa-T5 cell line ... | 11958985 |
| Mus musculus | EC50 | = | 1330.0 | nM | 5.88 | Compound was evaluated in vivo for its inhibitory activity against MRP1-transfec... | 11958985 |
| ATP-dependent translocase ABCB1 | IC50 | = | 1330.0 | nM | 5.88 | Inhibition of P-gp (unknown origin) | 29016119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11958985 | 10.1016/s0960-894x(02)00051-3 | Mus musculus | 2 |
| 11958985 | 10.1016/s0960-894x(02)00051-3 | ATP-dependent translocase ABCB1 | 1 |
| 11958985 | 10.1016/s0960-894x(02)00051-3 | HeLa | 1 |
| 11958985 | 10.1016/s0960-894x(02)00051-3 | Unchecked | 1 |
| 29016119 | 10.1021/acs.jmedchem.7b00788 | Multidrug resistance-associated protein 1 | 1 |
| 29016119 | 10.1021/acs.jmedchem.7b00788 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine