Compound Detail
CHEMBL1985327
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O=[N+]([O-])c1cc(Cl)cc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1O
Basic Information
| ChEMBL ID | CHEMBL1985327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TTZKUJBTFDDKQH-UFFVCSGVSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
534.4
MW (Da)
2.95
ALogP
8
HBA
3
HBD
146.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.66 | 4.985 | 2191.4 | 2 |
| Envelope glycoprotein gp160 CHEMBL1293311 | IC50 | 5.03 | 5.03 | 9410.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.6 | 4.6 | 25050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 2191.36 | nM | 5.66 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... | - |
| Envelope glycoprotein gp160 | IC50 | = | 9410.0 | nM | 5.03 | PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... | - |
| Unchecked | IC50 | = | 25050.0 | nM | 4.6 | PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi... | - |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 49325.0 | nM | 4.31 | PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do... | - |
Data from ChEMBL 36 via Core Engine