Compound Detail
CHEMBL323448
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CC(=O)O.O=C(CCN1CCN(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCN(CCO)CC3)cc1C2=O
Basic Information
| ChEMBL ID | CHEMBL323448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRGPCSWJUFIMMJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL34388 |
| Active Moiety | CHEMBL34388 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
0.34
ALogP
10
HBA
4
HBD
145.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| CH1 CHEMBL614455 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 4.78 | 4.78 | 16500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 7000.0 | nM | 5.16 | Concentration required to inhibit SKOV-3-cell growth by 50% | 9703471 |
| CH1 | IC50 | = | 7900.0 | nM | 5.1 | Concentration required to inhibit CH1-cell growth by 50% | 9703471 |
| A2780 | IC50 | = | 11000.0 | nM | 4.96 | Concentration required to inhibit A2780-cell growth by 50% | 9703471 |
| Telomerase reverse transcriptase | IC50 | = | 16500.0 | nM | 4.78 | Inhibition of telomerase activity | 9703471 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9703471 | 10.1021/jm9801105 | DNA polymerase I, thermostable | 2 |
| 9703471 | 10.1021/jm9801105 | A2780 | 1 |
| 9703471 | 10.1021/jm9801105 | CH1 | 1 |
| 9703471 | 10.1021/jm9801105 | SK-OV-3 | 1 |
| 9703471 | 10.1021/jm9801105 | Telomerase reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine