Compound Detail
CHEMBL75060
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CO[C@@]12C(COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5[nH]ccc5c4)C3=O)N1CC1NC12
Basic Information
| ChEMBL ID | CHEMBL75060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYYFLQLTGIRCFH-RLOBNYNYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
0.98
ALogP
8
HBA
4
HBD
148.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleic Acid CHEMBL345 | IC50 | 8.97 | 8.8133 | 1.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleic Acid | IC50 | = | 1.07 | nM | 8.97 | Antitumor potency on human colon WIDR cell lines. | 1906109 |
| Nucleic Acid | IC50 | = | 1.1 | nM | 8.96 | Antitumor potency on human breast MCF-7 cell lines. | 1906109 |
| Nucleic Acid | IC50 | = | 3.1 | nM | 8.51 | 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