Compound Detail
CHEMBL3402094
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CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@H]1OC)Cc1c-3nc2cc3c(cc2c1-c1ccncc1)OCO3
Basic Information
| ChEMBL ID | CHEMBL3402094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPNMWCZJIUYTOP-NAKRPHOHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
2.89
ALogP
10
HBA
1
HBD
122.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.67 | 9.67 | 0.2 | 1 |
| HT-29 CHEMBL384 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 0.215 | nM | 9.67 | Cytotoxicity against human HCT116 cells after 72 hrs by sulforhodamine B assay | 25835359 |
| HT-29 | IC50 | = | 1.275 | nM | 8.89 | 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 | NON-PROTEIN TARGET | 1 |
| 25835359 | 10.1016/j.bmc.2015.03.031 | HT-29 | 1 |
| 25835359 | 10.1016/j.bmc.2015.03.031 | DNA topoisomerase 1 | 1 |
| 25835359 | 10.1016/j.bmc.2015.03.031 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine