Compound Detail
CHEMBL1957202
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Basic Information
| ChEMBL ID | CHEMBL1957202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYBGEDYTGXXMMX-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
5.66
ALogP
3
HBA
0
HBD
39.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.02
EC50 1 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 6.02 | 6.02 | 960.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.02 | 6.02 | 960.0 | 1 |
| Casein kinase II CHEMBL2095191 | IC50 | 4.26 | 4.26 | 55000.0 | 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 | EC50 | = | 960.0 | nM | 6.02 | Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux | 36628850 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 960.0 | nM | 6.02 | Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduc... | 25272055 |
| Casein kinase II | IC50 | = | 55000.0 | nM | 4.26 | Inhibition of human recombinant CK2a1/CK2b holoenzyme expressed in Escherichia c... | 25272055 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22377675 | 10.1016/j.bmc.2012.02.017 | Casein kinase II alpha/beta | 2 |
| 25272055 | 10.1021/jm500943z | Casein kinase II | 2 |
| 25272055 | 10.1021/jm500943z | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 36628850 | 10.1016/j.ejmech.2022.115070 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 25272055 | 10.1021/jm500943z | Unchecked | 1 |
| 25272055 | 10.1021/jm500943z | HEK293 | 1 |
| 25272055 | 10.1021/jm500943z | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine