Compound Detail
CHEMBL128315
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCO3.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL128315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOYOAQVYLCRNEA-YCBFMBTMSA-N |
| Parent Compound | CHEMBL72213 |
| Active Moiety | CHEMBL72213 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
1.56
ALogP
10
HBA
1
HBD
106.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LOX IMVI CHEMBL614096 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| HT-29 CHEMBL384 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| SK-VLB CHEMBL614927 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| T47D CHEMBL614361 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LOX IMVI | IC50 | = | 0.5 | nM | 9.3 | Cytotoxicity was determined in vitro in LOX cells (melanoma) of human tumor cell... | 7853331 |
| HT-29 | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity was determined in vitro in HT-29 cells(colon) of human tumor cell l... | 7853331 |
| SK-OV-3 | IC50 | = | 4.0 | nM | 8.4 | Cytotoxicity was determined in vitro in SK-OV-3 cells (ovarian) of human tumor c... | 7853331 |
| SK-VLB | IC50 | = | 17.0 | nM | 7.77 | Cytotoxicity was determined in vitro in SKVLB cells(ovarian with upregulated MDR... | 7853331 |
| T47D | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity was determined in vitro in T47D cells(breast) of human tumor cell l... | 7853331 |
| DNA topoisomerase 1 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of topoisomerase I activity was determined in vitro by using the clea... | 7853331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7853331 | 10.1021/jm00003a001 | Mus musculus | 12 |
| 7853331 | 10.1021/jm00003a001 | DNA topoisomerase 1 | 1 |
| 7853331 | 10.1021/jm00003a001 | HT-29 | 1 |
| 7853331 | 10.1021/jm00003a001 | LOX IMVI | 1 |
| 7853331 | 10.1021/jm00003a001 | T47D | 1 |
| 7853331 | 10.1021/jm00003a001 | SK-OV-3 | 1 |
| 7853331 | 10.1021/jm00003a001 | SK-VLB | 1 |
| 7853331 | 10.1021/jm00003a001 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine