Compound Detail
CHEMBL521490
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COc1cc2c(=O)n(CCN(CC(F)(F)F)C(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
Basic Information
| ChEMBL ID | CHEMBL521490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTECMLYLLDENPR-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
517.5
MW (Da)
4.72
ALogP
8
HBA
0
HBD
75.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.0 | 5.76 | 1000.0 | 4 |
| P388 CHEMBL389 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human KB3-1 cells after MTT assay | 18829334 |
| P388 | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against mouse P388 cells after MTT assay | 18829334 |
| NON-PROTEIN TARGET | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against multidrug resistant human KBH5.0 cells overexpressing BCRP ... | 18829334 |
| NON-PROTEIN TARGET | IC50 | = | 1900.0 | nM | 5.72 | Cytotoxicity against human RPMI8402 cells after MTT assay | 18829334 |
| NON-PROTEIN TARGET | IC50 | = | 4400.0 | nM | 5.36 | Cytotoxicity against multidrug resistant human KBV-1 cells overexpressing MDR1 a... | 18829334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18829334 | 10.1016/j.bmc.2008.09.002 | NON-PROTEIN TARGET | 6 |
| 18829334 | 10.1016/j.bmc.2008.09.002 | DNA topoisomerase 1 | 1 |
| 18829334 | 10.1016/j.bmc.2008.09.002 | P388 | 1 |
| 18829334 | 10.1016/j.bmc.2008.09.002 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine