Compound Detail
CHEMBL573524
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Basic Information
| ChEMBL ID | CHEMBL573524 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMMIEHPFMMRMMN-XVNBXDOJSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
300.3
MW (Da)
3.01
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.07 | 6.05 | 850.0 | 2 |
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.19 | 5.175 | 6400.0 | 2 |
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 | = | 850.0 | nM | 6.07 | Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu... | 22112540 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 930.0 | nM | 6.03 | Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation... | 22112540 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 1050.0 | nM | 5.98 | Inhibition of Rattus norvegicus (rat) lens aldose reductase | - |
| Unchecked | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ... | 33006891 |
| Unchecked | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ... | 33006891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-012-0413-3 | NON-PROTEIN TARGET | 4 |
| 19807106 | 10.1021/jm900964r | Peroxisome proliferator-activated receptor gamma | 2 |
| 22112540 | 10.1016/j.bmc.2011.10.074 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| - | 10.1007/s00044-012-0413-3 | Radical scavenging activity | 2 |
| 33006891 | 10.1021/acs.jnatprod.0c00728 | Unchecked | 2 |
| 22112540 | 10.1016/j.bmc.2011.10.074 | ATP-dependent translocase ABCB1 | 1 |
| 22112540 | 10.1016/j.bmc.2011.10.074 | Multidrug resistance-associated protein 1 | 1 |
| - | 10.1007/s00044-012-0367-5 | Aldo-keto reductase family 1 member B1 | 1 |
| 32122738 | 10.1016/j.bmcl.2020.127058 | HT-22 | 1 |
| 33006891 | 10.1021/acs.jnatprod.0c00728 | Neutrophil | 1 |
Data from ChEMBL 36 via Core Engine