Compound Detail
CHEMBL1917654
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O=C(N/N=C/c1ccccc1)c1cc2c([nH]c3ccccc32)c(-c2cccc([N+](=O)[O-])c2)n1
Basic Information
| ChEMBL ID | CHEMBL1917654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXPOLITUKVFBTC-CVKSISIWSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
435.4
MW (Da)
5.06
ALogP
5
HBA
2
HBD
113.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| UACC-62 CHEMBL614610 | IC50 | 5.92 | 5.92 | 1190.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.91 | 5.91 | 1240.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.71 | 5.71 | 1930.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.71 | 5.71 | 1930.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.58 | 5.58 | 2610.0 | 1 |
| 786-0 CHEMBL613102 | IC50 | 5.42 | 5.42 | 3760.0 | 1 |
| OVCAR CHEMBL614212 | IC50 | 5.21 | 5.21 | 6140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| UACC-62 | IC50 | = | 1190.0 | nM | 5.92 | Antitumor activity against human UACC62 cells by SRB colorimetric assay | 21944971 |
| K562 | IC50 | = | 1240.0 | nM | 5.91 | Antitumor activity against human K562 cells by SRB colorimetric assay | 21944971 |
| NCI-H460 | IC50 | = | 1930.0 | nM | 5.71 | Antitumor activity against human NCI-H460 cells by SRB colorimetric assay | 21944971 |
| HT-29 | IC50 | = | 1930.0 | nM | 5.71 | Antitumor activity against human HT-29 cells by SRB colorimetric assay | 21944971 |
| MCF7 | IC50 | = | 2610.0 | nM | 5.58 | Antitumor activity against human MCF7 cells by SRB colorimetric assay | 21944971 |
| 786-0 | IC50 | = | 3760.0 | nM | 5.42 | Antitumor activity against human 786-0 cells by SRB colorimetric assay | 21944971 |
| OVCAR | IC50 | = | 6140.0 | nM | 5.21 | Antitumor activity against human OVCAR cells by SRB colorimetric assay | 21944971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21944971 | 10.1016/j.bmc.2011.08.059 | UACC-62 | 1 |
| 21944971 | 10.1016/j.bmc.2011.08.059 | NON-PROTEIN TARGET | 1 |
| 21944971 | 10.1016/j.bmc.2011.08.059 | OVCAR | 1 |
| 21944971 | 10.1016/j.bmc.2011.08.059 | K562 | 1 |
| 21944971 | 10.1016/j.bmc.2011.08.059 | NCI-H460 | 1 |
| 21944971 | 10.1016/j.bmc.2011.08.059 | MCF7 | 1 |
| 21944971 | 10.1016/j.bmc.2011.08.059 | HT-29 | 1 |
| 21944971 | 10.1016/j.bmc.2011.08.059 | 786-0 | 1 |
Data from ChEMBL 36 via Core Engine