Compound Detail
CHEMBL172119
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COc1cc(NC(=O)Cc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL172119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBHNQPNTZGNYBI-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
534.0
MW (Da)
5.30
ALogP
8
HBA
1
HBD
104.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.16
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | EC50 | 7.16 | 6.485 | 70.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 6.05 | 6.05 | 900.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | EC50 | = | 70.0 | nM | 7.16 | Compound was evaluated in vivo for its inhibitory activity against MRP1-transfec... | 11958985 |
| ATP-dependent translocase ABCB1 | EC50 | = | 900.0 | nM | 6.05 | In vitro for its inhibitory activity against MRP1-transfected HeLa-T5 cell line ... | 11958985 |
| Mus musculus | EC50 | = | 1540.0 | nM | 5.81 | Compound was evaluated in vivo for its inhibitory activity against MRP1-transfec... | 11958985 |
| Multidrug resistance-associated protein 1 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of MRP1-mediated transport of [3H]LTC4 expressed in human HeLa T5 cel... | 19580319 |
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 |
| 19580319 | 10.1021/jm900688v | Multidrug resistance-associated protein 1 | 1 |
| 12657726 | - | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine