Compound Detail
CHEMBL604494
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O=C(Nc1ccncc1)C(=O)c1cn(-c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL604494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVIDNUUVVPFZIU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
420.8
MW (Da)
4.41
ALogP
6
HBA
1
HBD
107.1
PSA (Ų)
0.22
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| L1210 CHEMBL386 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 11.0 | nM | 7.96 | Cytotoxicity against human SKOV3 cells after 48 hrs by XTT assay | 19682911 |
| NON-PROTEIN TARGET | IC50 | = | 39.0 | nM | 7.41 | Cytotoxicity against human KB/HeLa cells after 48 hrs by XTT assay | 19682911 |
| L1210 | IC50 | = | 51.0 | nM | 7.29 | Cytotoxicity against mouse L1210 cells after 48 hrs by XTT assay | 19682911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19682911 | 10.1016/j.bmc.2009.07.048 | SK-OV-3 | 1 |
| 19682911 | 10.1016/j.bmc.2009.07.048 | NON-PROTEIN TARGET | 1 |
| 19682911 | 10.1016/j.bmc.2009.07.048 | L1210 | 1 |
| 19682911 | 10.1016/j.bmc.2009.07.048 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine