Compound Detail
CHEMBL3707108
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CO[C@@]12C(COC(N)=O)C3=C(C(=O)C(C)=C(NCCc4ccco4)C3=O)N1CC1NC12
Basic Information
| ChEMBL ID | CHEMBL3707108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHELVIXTUBOIOD-BQHYEGLBSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
-0.18
ALogP
9
HBA
3
HBD
146.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.58
Ki 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| P388 CHEMBL389 | IC50 | 7.58 | 7.58 | 26.6 | 1 |
| Nucleic Acid CHEMBL345 | IC50 | 7.44 | 7.35 | 36.6 | 3 |
| Corticotropin releasing factor receptor CHEMBL2111360 | Ki | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 20.0 | nM | 7.7 | Compound was tested for the binding affinity to mouse Corticotropin releasing fa... | 10794681 |
| P388 | IC50 | = | 26.6 | nM | 7.58 | Antitumor potency on P388 leukemia cells in culture | 1906109 |
| Nucleic Acid | IC50 | = | 36.6 | nM | 7.44 | Antitumor potency on human breast MCF-7 cell lines. | 1906109 |
| Nucleic Acid | IC50 | = | 40.3 | nM | 7.39 | Antitumor potency on human colon WIDR cell lines. | 1906109 |
| Nucleic Acid | IC50 | = | 59.5 | nM | 7.22 | Antitumor potency on human ovarian 2780 cell lines. | 1906109 |
| Corticotropin releasing factor receptor | Ki | = | 110.0 | nM | 6.96 | Compound was tested for the binding affinity to rat ccorticotropin releasing fac... | 10794681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3091833 | 10.1021/jm00159a033 | P388 | 4 |
| 1906109 | 10.1021/jm00111a051 | Nucleic Acid | 3 |
| 1906109 | 10.1021/jm00111a051 | P388 | 1 |
| 1906109 | 10.1021/jm00111a051 | No relevant target | 1 |
| 3091833 | 10.1021/jm00159a033 | Unchecked | 1 |
| 10794681 | 10.1021/jm990590f | Corticotropin releasing factor receptor | 1 |
| 10794681 | 10.1021/jm990590f | Unchecked | 1 |
| 10794681 | 10.1021/jm990590f | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine