Compound Detail
CHEMBL13787
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Basic Information
| ChEMBL ID | CHEMBL13787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHFOIKXOOLBZHV-QFIPXVFZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
1.91
ALogP
8
HBA
1
HBD
118.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 6.57 | 6.57 | 268.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 17.0 | nM | 7.77 | Concentration required to inhibit 50% growth of human colon carcinoma cell line ... | 7707314 |
| DNA topoisomerase 1 | IC50 | = | 268.0 | nM | 6.57 | In vitro fragmentation of DNA in the presence of excess calf thymus topoisomeras... | 7707314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7707314 | 10.1021/jm00007a008 | HT-29 | 1 |
| 7707314 | 10.1021/jm00007a008 | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine