Compound Detail
CHEMBL350251
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N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2cc3c(ccc5ccccc53)cc2-4)C1
Basic Information
| ChEMBL ID | CHEMBL350251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYQUMHWYIJBNPE-MRXNPFEDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
4.78
ALogP
6
HBA
2
HBD
97.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase I, thermostable CHEMBL3564 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase I, thermostable | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of Taq DNA polymerase | 12570378 |
| MCF7 | IC50 | = | 4300.0 | nM | 5.37 | Cytotoxicity of compound was tested against MCF-7 breast cancer cells | 12570378 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12570378 | 10.1021/jm0203377 | RPMI-8226 | 2 |
| 12570378 | 10.1021/jm0203377 | NON-PROTEIN TARGET | 1 |
| 12570378 | 10.1021/jm0203377 | DNA topoisomerase II | 1 |
| 12570378 | 10.1021/jm0203377 | DNA polymerase I, thermostable | 1 |
| 12570378 | 10.1021/jm0203377 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine