Compound Detail
CHEMBL3145364
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Cc1c(/N=N/c2c(-c3ccc([N+](=O)[O-])cc3)[nH]n(C(N)=S)c2=O)cccc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL3145364 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPDHNWZMJLSASJ-FMQUCBEESA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
427.4
MW (Da)
3.48
ALogP
9
HBA
2
HBD
174.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 5.77 | 5.62 | 1710.0 | 2 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.22 | 5.22 | 6053.5 | 1 |
| Dual specificity protein phosphatase 6 CHEMBL5511 | IC50 | 5.15 | 5.15 | 7010.0 | 1 |
| Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170 | IC50 | 4.79 | 4.79 | 16300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein phosphatase 3 | IC50 | = | 1710.0 | nM | 5.77 | PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... | - |
| Dual specificity protein phosphatase 3 | IC50 | = | 3370.0 | nM | 5.47 | PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... | - |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 6053.54 | nM | 5.22 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... | - |
| Dual specificity protein phosphatase 6 | IC50 | = | 7010.0 | nM | 5.15 | PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela... | - |
| Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 | IC50 | = | 16300.0 | nM | 4.79 | PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... | - |
Data from ChEMBL 36 via Core Engine