Compound Detail
CHEMBL3402085
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CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@H]1OC(C)=O)Cc1c-3nc2ccc(OC)cc2c1-c1ccncc1
Basic Information
| ChEMBL ID | CHEMBL3402085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBAXMVLNMOKXJQ-UHSQPCAPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
527.5
MW (Da)
3.08
ALogP
10
HBA
1
HBD
129.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 7.99 | nM | 8.1 | Cytotoxicity against human HCT116 cells after 72 hrs by sulforhodamine B assay | 25835359 |
| HT-29 | IC50 | = | 30.99 | nM | 7.51 | Cytotoxicity against human HT-29 cells after 72 hrs by sulforhodamine B assay | 25835359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25835359 | 10.1016/j.bmc.2015.03.031 | DNA topoisomerase 1 | 2 |
| 25835359 | 10.1016/j.bmc.2015.03.031 | HT-29 | 1 |
| 25835359 | 10.1016/j.bmc.2015.03.031 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine