Compound Detail
CHEMBL576070
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O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc2c([nH]c3ccccc32)c(-c2ccc(O)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL576070 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKTFWCIZOCYNED-VULFUBBASA-N |
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
451.4
MW (Da)
4.76
ALogP
6
HBA
3
HBD
133.5
PSA (Ų)
0.20
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.43
EC50 1 meas. best 4.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 5.43 | 5.43 | 3730.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.41 | 5.41 | 3870.0 | 1 |
| UACC-62 CHEMBL614610 | IC50 | 5.35 | 5.35 | 4460.0 | 1 |
| 786-0 CHEMBL613102 | IC50 | 5.02 | 5.02 | 9580.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.91 | 4.91 | 12270.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.89 | 4.89 | 12790.0 | 1 |
| OVCAR CHEMBL614212 | IC50 | 4.29 | 4.29 | 51040.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 4.06 | 4.06 | 86500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 3730.0 | nM | 5.43 | Antitumor activity against human K562 cells by SRB colorimetric assay | 21944971 |
| HT-29 | IC50 | = | 3870.0 | nM | 5.41 | Antitumor activity against human HT-29 cells by SRB colorimetric assay | 21944971 |
| UACC-62 | IC50 | = | 4460.0 | nM | 5.35 | Antitumor activity against human UACC62 cells by SRB colorimetric assay | 21944971 |
| 786-0 | IC50 | = | 9580.0 | nM | 5.02 | Antitumor activity against human 786-0 cells by SRB colorimetric assay | 21944971 |
| MCF7 | IC50 | = | 12270.0 | nM | 4.91 | Antitumor activity against human MCF7 cells by SRB colorimetric assay | 21944971 |
| NON-PROTEIN TARGET | IC50 | = | 12790.0 | nM | 4.89 | Antitumor activity against human PCO3 cells by SRB colorimetric assay | 21944971 |
| OVCAR | IC50 | = | 51040.0 | nM | 4.29 | Antitumor activity against human OVCAR cells by SRB colorimetric assay | 21944971 |
| Human alphaherpesvirus 1 | EC50 | = | 86500.0 | nM | 4.06 | Antiviral activity against HSV1 infected in african green monkey Vero cells by S... | 19647908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19647908 | 10.1016/j.ejmech.2009.07.005 | Unchecked | 2 |
| 19647908 | 10.1016/j.ejmech.2009.07.005 | Vero | 1 |
| 19647908 | 10.1016/j.ejmech.2009.07.005 | Enterovirus C | 1 |
| 19647908 | 10.1016/j.ejmech.2009.07.005 | Human alphaherpesvirus 1 | 1 |
| 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