Compound Detail
CHEMBL2377275
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N=c1n(CC(=O)N/N=C/c2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2n1CC(=O)N/N=C/c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL2377275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEFHLXQNFUDFKT-MJLSTQDQSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
534.5
MW (Da)
2.41
ALogP
9
HBA
3
HBD
159.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.91
IC50 2 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 8.14 | 8.14 | 7.3 | 1 |
| ADMET CHEMBL612558 | EC50 | 7.91 | 7.91 | 12.2 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 7.61 | 7.61 | 24.5 | 1 |
| HeLa CHEMBL399 | IC50 | 6.93 | 6.93 | 117.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 7.27 | nM | 8.14 | Antiproliferative activity against human HepG2 cells after 24 hrs by MTS assay | 23567959 |
| ADMET | EC50 | = | 12.2 | nM | 7.91 | Antiproliferative activity against human LEP-3 cells after 24 hrs by MTS assay | 23567959 |
| MDA-MB-231 | EC50 | = | 17.0 | nM | 7.77 | Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by MTS as... | 23567959 |
| HT-29 | EC50 | = | 24.5 | nM | 7.61 | Antiproliferative activity against human HT-29 cells after 24 hrs by MTS assay | 23567959 |
| HeLa | IC50 | = | 117.0 | nM | 6.93 | Antiproliferative activity against human HeLa cells after 24 hrs by MTS assay | 23567959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23567959 | 10.1016/j.ejmech.2013.03.010 | HepG2 | 1 |
| 23567959 | 10.1016/j.ejmech.2013.03.010 | HeLa | 1 |
| 23567959 | 10.1016/j.ejmech.2013.03.010 | ADMET | 1 |
| 23567959 | 10.1016/j.ejmech.2013.03.010 | HT-29 | 1 |
| 23567959 | 10.1016/j.ejmech.2013.03.010 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine