Compound Detail
CHEMBL76045
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CO[C@@]12C(COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc([N+](=O)[O-])cc4)C3=O)N1CC1NC12
Basic Information
| ChEMBL ID | CHEMBL76045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLLAXVDXDORLKO-BQHYEGLBSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
455.4
MW (Da)
0.41
ALogP
10
HBA
3
HBD
176.0
PSA (Ų)
0.24
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleic Acid CHEMBL345 | IC50 | 9.38 | 9.14 | 0.4 | 3 |
| P388 CHEMBL389 | IC50 | 9.36 | 9.36 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleic Acid | IC50 | = | 0.42 | nM | 9.38 | Antitumor potency on human colon WIDR cell lines. | 1906109 |
| P388 | IC50 | = | 0.44 | nM | 9.36 | Antitumor potency on P388 leukemia cells in culture | 1906109 |
| Nucleic Acid | IC50 | = | 0.59 | nM | 9.23 | Antitumor potency on human ovarian 2780 cell lines. | 1906109 |
| Nucleic Acid | IC50 | = | 1.53 | nM | 8.81 | Antitumor potency on human breast MCF-7 cell lines. | 1906109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1906109 | 10.1021/jm00111a051 | Nucleic Acid | 3 |
| 1906109 | 10.1021/jm00111a051 | P388 | 1 |
| 1906109 | 10.1021/jm00111a051 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine