Compound Detail
CHEMBL75851
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CO[C@@]12C(COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)cs4)C3=O)N1CC1NC12
Basic Information
| ChEMBL ID | CHEMBL75851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJMYQLAUNLWMMV-XRJWTOQWSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
0.27
ALogP
10
HBA
3
HBD
145.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Nucleic Acid CHEMBL345 | IC50 | 8.88 | 8.7133 | 1.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 0.5 | nM | 9.3 | Antitumor potency on P388 leukemia cells in culture | 1906109 |
| Nucleic Acid | IC50 | = | 1.32 | nM | 8.88 | Antitumor potency on human colon WIDR cell lines. | 1906109 |
| Nucleic Acid | IC50 | = | 1.74 | nM | 8.76 | Antitumor potency on human ovarian 2780 cell lines. | 1906109 |
| Nucleic Acid | IC50 | = | 3.13 | nM | 8.5 | 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