Compound Detail
CHEMBL33505
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O=C(CCN1CCOCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCOCC3)cc1C2=O
Basic Information
| ChEMBL ID | CHEMBL33505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNNVTJGXKLOOHK-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
1.78
ALogP
8
HBA
2
HBD
117.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.8 | 5.59 | 1600.0 | 2 |
| CH1 CHEMBL614455 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 570.0 | nM | 6.24 | In vitro extracellular concentration required to reduce cell population to 50% a... | 1573635 |
| NON-PROTEIN TARGET | IC50 | = | 1600.0 | nM | 5.8 | In vitro extracellular concentration required to reduce cell population to 50% a... | 1573635 |
| NON-PROTEIN TARGET | IC50 | = | 4200.0 | nM | 5.38 | In vitro extracellular concentration required to reduce cell population to 50% a... | 1573635 |
| CH1 | IC50 | = | 14000.0 | nM | 4.85 | In vitro cytotoxicity against CH1 ovarian cells using the sulforhodamine B(SRB) ... | 9822556 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9822556 | 10.1021/jm981067o | DNA polymerase I, thermostable | 3 |
| 1573635 | 10.1021/jm00086a010 | NON-PROTEIN TARGET | 2 |
| 1573635 | 10.1021/jm00086a010 | Nucleic Acid | 2 |
| 1573635 | 10.1021/jm00086a010 | L1210 | 1 |
| 1573635 | 10.1021/jm00086a010 | No relevant target | 1 |
| 9822556 | 10.1021/jm981067o | A2780 | 1 |
| 9822556 | 10.1021/jm981067o | CH1 | 1 |
| 9822556 | 10.1021/jm981067o | SK-OV-3 | 1 |
| 9822556 | 10.1021/jm981067o | Telomerase reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine