Compound Detail
CHEMBL1538223
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Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL1538223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLPODNUCECUFHZ-ATVHPVEESA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
387.4
MW (Da)
4.83
ALogP
5
HBA
1
HBD
98.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.7
IC50 2 meas. best 5.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.7 | 5.0233 | 2003.0 | 3 |
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098 | IC50 | 5.61 | 5.61 | 2451.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 5.37 | 5.37 | 4234.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 2003.0 | nM | 5.7 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 | IC50 | = | 2451.0 | nM | 5.61 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... | - |
| Estrogen receptor | IC50 | = | 4234.1 | nM | 5.37 | PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Re... | - |
| Unchecked | EC50 | = | 19391.0 | nM | 4.71 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Unchecked | EC50 | = | 21961.0 | nM | 4.66 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
Data from ChEMBL 36 via Core Engine