Compound Detail
CHEMBL1362734
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CCn1nc([N+](=O)[O-])c(C(C#N)c2nc3cc(C(F)(F)F)ccc3s2)c(Cl)c1=O
Basic Information
| ChEMBL ID | CHEMBL1362734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCGVTAZSAALBIZ-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
443.8
MW (Da)
4.11
ALogP
8
HBA
0
HBD
114.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.56
EC50 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 5.56 | 5.3267 | 2776.0 | 3 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.41 | 5.41 | 3867.4 | 1 |
| HEK293 CHEMBL614818 | EC50 | 5.16 | 5.16 | 6940.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.92 | 11920.0 | 1 |
| Envelope glycoprotein gp160 CHEMBL1293311 | IC50 | 4.83 | 4.83 | 14900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 2776.0 | nM | 5.56 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
| HEK293 | IC50 | = | 3469.0 | nM | 5.46 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 3867.45 | nM | 5.41 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... | - |
| HEK293 | EC50 | = | 6940.0 | nM | 5.16 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 11017.74 | nM | 4.96 | PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... | - |
| Unchecked | IC50 | = | 11920.0 | nM | 4.92 | PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi... | - |
| Envelope glycoprotein gp160 | IC50 | = | 14900.0 | nM | 4.83 | PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... | - |
Data from ChEMBL 36 via Core Engine