Compound Detail
CHEMBL422988
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N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2ccc3ccccc3c2-4)C1
Basic Information
| ChEMBL ID | CHEMBL422988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXLRBFMVGQVAMM-CYBMUJFWSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
431.4
MW (Da)
3.62
ALogP
6
HBA
2
HBD
97.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Raji CHEMBL614628 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| B16 CHEMBL381 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| DNA topoisomerase II CHEMBL2094255 | IC50 | 5.91 | 5.91 | 1220.0 | 1 |
| NCI-H226 CHEMBL614740 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Raji | IC50 | = | 160.0 | nM | 6.8 | The compound was tested for the concentration to inhibit 50% of Raji lymphoma ce... | 9784102 |
| MDA-MB-231 | IC50 | = | 350.0 | nM | 6.46 | The compound was tested for the concentration to inhibit 50% of MDA-231 breast c... | 9784102 |
| HT-29 | IC50 | = | 360.0 | nM | 6.44 | The compound was tested for the concentration to inhibit 50% of HT-29 colon cell... | 9784102 |
| DU-145 | IC50 | = | 360.0 | nM | 6.44 | The compound was tested for the concentration to inhibit 50% of DU-145 prostate ... | 9784102 |
| B16 | IC50 | = | 680.0 | nM | 6.17 | The compound was tested for the concentration to inhibit 50% of B16 murine melan... | 9784102 |
| DNA topoisomerase II | IC50 | = | 1220.0 | nM | 5.91 | Inhibition of topoisomerase II as conversion of catenated to decatenated KDNA | 9784102 |
| NCI-H226 | IC50 | = | 2400.0 | nM | 5.62 | The compound was tested for the concentration to inhibit 50% of H226 non-small c... | 9784102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9784102 | 10.1021/jm980265c | DNA topoisomerase II | 1 |
| 9784102 | 10.1021/jm980265c | Nucleic Acid | 1 |
| 9784102 | 10.1021/jm980265c | B16 | 1 |
| 9784102 | 10.1021/jm980265c | MDA-MB-231 | 1 |
| 9784102 | 10.1021/jm980265c | NCI-H226 | 1 |
| 9784102 | 10.1021/jm980265c | HT-29 | 1 |
| 9784102 | 10.1021/jm980265c | Raji | 1 |
| 9784102 | 10.1021/jm980265c | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine