Compound Detail
CHEMBL1807120
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CC(=O)N(/N=N/c1ccc([N+](=O)[O-])cc1Cl)c1ccc([N+](=O)[O-])cc1Cl
Basic Information
| ChEMBL ID | CHEMBL1807120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHFSSFUJXXYCQR-ISLYRVAYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
398.2
MW (Da)
4.86
ALogP
7
HBA
0
HBD
131.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW-620 CHEMBL612262 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| HEp-2 CHEMBL614735 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| RT-112 CHEMBL614145 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW-620 | IC50 | = | 450.0 | nM | 6.35 | Cytotoxicity against human SW620 cells after 72 hrs by MTT assay | 21550697 |
| SW480 | IC50 | = | 530.0 | nM | 6.28 | Cytotoxicity against human SW480 cells after 72 hrs by MTT assay | 21550697 |
| MIA PaCa-2 | IC50 | = | 520.0 | nM | 6.28 | Cytotoxicity against human MIAPaCa2 cells after 72 hrs by MTT assay | 21550697 |
| HEp-2 | IC50 | = | 620.0 | nM | 6.21 | Cytotoxicity against human Hep2 cells after 72 hrs by MTT assay | 21550697 |
| HeLa | IC50 | = | 630.0 | nM | 6.2 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 21550697 |
| NON-PROTEIN TARGET | IC50 | = | 630.0 | nM | 6.2 | Cytotoxicity against cisplatin-resistant human CA3ST cells after 72 hrs by MTT a... | 21550697 |
| RT-112 | IC50 | = | 7200.0 | nM | 5.14 | Cytotoxicity against human RT112 cells after 72 hrs by MTT assay | 21550697 |
| ADMET | IC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against human Fibroblast cells after 72 hrs by MTT assay | 21550697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21550697 | 10.1016/j.ejmech.2011.04.024 | HeLa | 52 |
| 21550697 | 10.1016/j.ejmech.2011.04.024 | ADMET | 8 |
| 28063354 | 10.1016/j.ejmech.2016.12.060 | Mycolicibacterium smegmatis | 2 |
| 28063354 | 10.1016/j.ejmech.2016.12.060 | Staphylococcus aureus | 2 |
| 28063354 | 10.1016/j.ejmech.2016.12.060 | Escherichia coli | 2 |
| 21550697 | 10.1016/j.ejmech.2011.04.024 | No relevant target | 1 |
| 21550697 | 10.1016/j.ejmech.2011.04.024 | HEp-2 | 1 |
| 21550697 | 10.1016/j.ejmech.2011.04.024 | NON-PROTEIN TARGET | 1 |
| 21550697 | 10.1016/j.ejmech.2011.04.024 | SW480 | 1 |
| 21550697 | 10.1016/j.ejmech.2011.04.024 | SW-620 | 1 |
| 21550697 | 10.1016/j.ejmech.2011.04.024 | MIA PaCa-2 | 1 |
| 21550697 | 10.1016/j.ejmech.2011.04.024 | RT-112 | 1 |
| 21550697 | 10.1016/j.ejmech.2011.04.024 | Nucleic Acid | 1 |
| 28063354 | 10.1016/j.ejmech.2016.12.060 | Saccharomyces cerevisiae | 1 |
Data from ChEMBL 36 via Core Engine