Compound Detail
CHEMBL4790452
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CCC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OCCOCCOCCOC)cc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL4790452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHAZSVOPUAINSR-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
798.9
MW (Da)
7.00
ALogP
12
HBA
1
HBD
139.2
PSA (Ų)
0.06
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.09
EC50 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 7.28 | 7.28 | 52.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | EC50 | = | 52.0 | nM | 7.28 | Activation of ABCB1 ATPase activity (unknown origin) expressed in baculovirus in... | 32105979 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 81.0 | nM | 7.09 | Inhibition of ABCG2 in topotecan-cultured human MCF7 cells using Hoechst 33342 a... | 32105979 |
| ATP-dependent translocase ABCB1 | IC50 | = | 93.0 | nM | 7.03 | Inhibition of sulfasalazine-stimulated ABCB1 ATPase activity (unknown origin) ex... | 32105979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32105979 | 10.1016/j.ejmech.2020.112133 | ATP-dependent translocase ABCB1 | 6 |
| 32105979 | 10.1016/j.ejmech.2020.112133 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 4 |
| 32105979 | 10.1016/j.ejmech.2020.112133 | Multidrug resistance-associated protein 1 | 1 |
| 32105979 | 10.1016/j.ejmech.2020.112133 | Unchecked | 1 |
| 32105979 | 10.1016/j.ejmech.2020.112133 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine