Compound Detail
CHEMBL165509
PENDULETIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL165509 |
| Name | PENDULETIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSXFFLGRZJWNFM-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
344.3
MW (Da)
2.90
ALogP
7
HBA
2
HBD
98.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.92 | 5.81 | 1200.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.82 | 4.82 | 15000.0 | 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 | = | 1200.0 | nM | 5.92 | Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining | 21354800 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining | 21354800 |
| ATP-dependent translocase ABCB1 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow ... | 21354800 |
| Unchecked | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of P-gp expressed in A2780adr cells by calcein AM accumulation assay | 21354800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1847431 | 10.1021/jm00106a039 | Enterovirus C | 4 |
| 6436442 | 10.1021/np50034a026 | Aldo-keto reductase family 1 member B1 | 4 |
| 1847431 | 10.1021/jm00106a039 | Human rhinovirus sp. | 2 |
| 1847431 | 10.1021/jm00106a039 | ADMET | 2 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | Unchecked | 2 |
| 36731248 | 10.1016/j.bmc.2023.117187 | Staphylococcus aureus | 2 |
| 1847431 | 10.1021/jm00106a039 | Vero | 1 |
| 9287419 | 10.1021/np970196p | Trypanosoma cruzi | 1 |
| 19193025 | 10.1021/np800721f | Mycobacterium tuberculosis | 1 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | A2780 | 1 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | MCF7 | 1 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine