Compound Detail
CHEMBL73159
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CO[C@@]12C(COC(N)=O)c3c(O)c(/N=C4\C=CC(=O)C(I)=C4)c(C)c(O)c3N1CC1NC12
Basic Information
| ChEMBL ID | CHEMBL73159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXUFYUHTBMMHAF-GLYPPETCSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
552.3
MW (Da)
1.63
ALogP
9
HBA
4
HBD
156.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleic Acid CHEMBL345 | IC50 | 8.19 | 7.84 | 6.5 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleic Acid | IC50 | = | 6.52 | nM | 8.19 | Antitumor potency on human colon WIDR cell lines. | 1906109 |
| Nucleic Acid | IC50 | = | 16.3 | nM | 7.79 | Antitumor potency on human breast MCF-7 cell lines. | 1906109 |
| Nucleic Acid | IC50 | = | 29.0 | nM | 7.54 | Antitumor potency on human ovarian 2780 cell lines. | 1906109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1906109 | 10.1021/jm00111a051 | Nucleic Acid | 3 |
| 1906109 | 10.1021/jm00111a051 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine