Compound Detail
CHEMBL4202709
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Basic Information
| ChEMBL ID | CHEMBL4202709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKCMBXOIBIVSTB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
2.99
ALogP
8
HBA
1
HBD
104.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 7.21 | 7.21 | 61.6 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.07 | 5.07 | 8550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 61.6 | nM | 7.21 | Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincub... | 29407974 |
| ATP-dependent translocase ABCB1 | IC50 | = | 8550.0 | nM | 5.07 | Inhibition of ABCB1 in human A2780adr cells assessed as reduction in calcein AM ... | 29407974 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29407974 | 10.1016/j.ejmech.2018.01.012 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 6 |
| 29407974 | 10.1016/j.ejmech.2018.01.012 | Unchecked | 4 |
| 29407974 | 10.1016/j.ejmech.2018.01.012 | MDCK-II | 2 |
| 29407974 | 10.1016/j.ejmech.2018.01.012 | ATP-dependent translocase ABCB1 | 1 |
| 29407974 | 10.1016/j.ejmech.2018.01.012 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine