Compound Detail
CHEMBL298301
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O=C1C2C(C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
Basic Information
| ChEMBL ID | CHEMBL298301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALWRYSHRLGINAM-BNVVDKPPSA-N |
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
551.0
MW (Da)
4.28
ALogP
7
HBA
1
HBD
135.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2026 | IC50 | 6.3 | 5.616 | 500.0 | 5 |
| Chymotrypsin-C CHEMBL2386 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Protein farnesyltransferase CHEMBL2095197 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Dihydrofolate reductase CHEMBL2575 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 500.0 | nM | 6.3 | Inhibitory activity against beta-lactamase in the presence of 5 mM KPi concentra... | 11931626 |
| Beta-lactamase | IC50 | = | 3000.0 | nM | 5.52 | Inhibitory activity against Amp C beta-Lactamase | 13678405 |
| Beta-lactamase | IC50 | = | 3000.0 | nM | 5.52 | Inhibitory activity against beta-lactamase | 11931626 |
| Beta-lactamase | IC50 | = | 3000.0 | nM | 5.52 | Inhibitory activity against beta-lactamase in the presence of 50 mM KPi concentr... | 11931626 |
| Beta-lactamase | IC50 | = | 6000.0 | nM | 5.22 | Inhibitory activity against beta-lactamase in the presence of 500 mMKPi concentr... | 11931626 |
| Chymotrypsin-C | IC50 | = | 9000.0 | nM | 5.05 | Inhibitory activity against chymotrypsinogen | 11931626 |
| Protein farnesyltransferase | IC50 | = | 25000.0 | nM | 4.6 | In vitro inhibition of Farnesyltransferase (FT) by using FT [3H]-SPA kit. | 10669567 |
| Dihydrofolate reductase | IC50 | = | 25000.0 | nM | 4.6 | Inhibitory activity against cloned Dihydrofolate reductase (cDHFR) | 11931626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11931626 | 10.1021/jm010533y | Beta-lactamase | 6 |
| 13678405 | 10.1021/jm030266r | Beta-lactamase | 3 |
| 10669567 | 10.1021/jm990408a | Protein farnesyltransferase | 1 |
| 11931626 | 10.1021/jm010533y | Chymotrypsin-C | 1 |
| 11931626 | 10.1021/jm010533y | Dihydrofolate reductase | 1 |
| 11931626 | 10.1021/jm010533y | Beta-galactosidase | 1 |
| 11931626 | 10.1021/jm010533y | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine