Compound Detail
CHEMBL316064
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Basic Information
| ChEMBL ID | CHEMBL316064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEQCEKUDWPXRRQ-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
349.3
MW (Da)
4.41
ALogP
5
HBA
1
HBD
56.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.62 | 9.0167 | 0.2 | 3 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.7 | 5.66 | 1980.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.24 | nM | 9.62 | Concentration required to inhibit the phosphorylation of a 14-residue fragment o... | 8568816 |
| Epidermal growth factor receptor | IC50 | = | 0.2455 | nM | 9.61 | Inhibition of EGFR | 18271520 |
| Epidermal growth factor receptor | IC50 | = | 15.0 | nM | 7.82 | Inhibition of EGFR (unknown origin) | 22867529 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 1980.0 | nM | 5.7 | Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A acc... | 24184213 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu... | 24184213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24184213 | 10.1016/j.bmc.2013.10.007 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 8568816 | 10.1021/jm9503613 | Epidermal growth factor receptor | 1 |
| 18271520 | 10.1021/jm070654j | Epidermal growth factor receptor | 1 |
| 21033670 | 10.1021/jm1009605 | Calf thymus DNA | 1 |
| 21033670 | 10.1021/jm1009605 | Nucleic Acid | 1 |
| 22867529 | 10.1016/j.ejmech.2012.07.036 | Epidermal growth factor receptor | 1 |
| 24530227 | 10.1016/j.bmc.2014.01.044 | Dual specificity protein kinase CLK1 | 1 |
| 24530227 | 10.1016/j.bmc.2014.01.044 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| 24530227 | 10.1016/j.bmc.2014.01.044 | Unchecked | 1 |
| 24530227 | 10.1016/j.bmc.2014.01.044 | Glycogen synthase kinase-3 | 1 |
| 24530227 | 10.1016/j.bmc.2014.01.044 | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
Data from ChEMBL 36 via Core Engine