Compound Detail
CHEMBL4060577
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Basic Information
| ChEMBL ID | CHEMBL4060577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWQHWJBUHDBUTM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
5.46
ALogP
5
HBA
1
HBD
59.9
PSA (Ų)
0.50
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.84 | 6.84 | 146.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.56 | 5.56 | 2780.0 | 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 | = | 146.0 | nM | 6.84 | Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse... | 28471656 |
| ATP-dependent translocase ABCB1 | IC50 | = | 2780.0 | nM | 5.56 | Inhibition of ABCB1 in human A2780adr cells assessed as reduction in calcein AM ... | 28471656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28471656 | 10.1021/acs.jmedchem.7b00441 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 28471656 | 10.1021/acs.jmedchem.7b00441 | ATP-dependent translocase ABCB1 | 2 |
| 28471656 | 10.1021/acs.jmedchem.7b00441 | MDCK-II | 2 |
| 28471656 | 10.1021/acs.jmedchem.7b00441 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine