Compound Detail
CHEMBL413917
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/C=C/C(N)=O)cccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL413917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAJPAHVOFGXQGH-YQTDCCHMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
1.58
ALogP
7
HBA
2
HBD
124.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 6.92 | 6.92 | 121.1 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 121.1 | nM | 6.92 | Concentration required to inhibit 50% of cell growth in L1210 murine leukemia ce... | - |
| DNA topoisomerase 1 | IC50 | = | 3200.0 | nM | 5.5 | Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00105-4 | L1210 | 1 |
| - | 10.1016/S0960-894X(97)00105-4 | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine