Compound Detail
CHEMBL485549
NIFURSOL 🧪 Phase II
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🧪 Phase II
O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
Basic Information
| ChEMBL ID | CHEMBL485549 |
| Name | NIFURSOL |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | XXUXXCZCUGIGPP-WLRTZDKTSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
2
Known Names
Molecular Properties
365.2
MW (Da)
1.47
ALogP
10
HBA
2
HBD
204.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Activity Summary
IC50 2 meas. best 5.3
EC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C19 | IC50 | = | 5000.0 | nM | 5.3 | DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) | - |
| Cytochrome P450 2C9 | IC50 | = | 7000.0 | nM | 5.16 | DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) | - |
| Trypanosoma cruzi | EC50 | = | 15000.0 | nM | 4.82 | Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in BESM... | 20547819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 18815052 | 10.1016/j.bmc.2008.08.078 | J774.A1 | 1 |
| 20547819 | 10.1128/aac.01777-09 | ADMET | 1 |
| 20547819 | 10.1128/aac.01777-09 | Trypanosoma cruzi | 1 |
| 20547819 | 10.1128/aac.01777-09 | Unchecked | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.1101/2020.04.21.054387 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine