Compound Detail
CHEMBL1542453
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C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1
Basic Information
| ChEMBL ID | CHEMBL1542453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXSYTBRKDHBDOL-QHELBMECSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
466.9
MW (Da)
3.12
ALogP
5
HBA
2
HBD
114.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.16
EC50 2 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Eukaryotic translation initiation factor 4H CHEMBL1293274 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | EC50 | 6.14 | 6.14 | 730.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.81 | 5.81 | 1541.4 | 1 |
| Apoptotic protease-activating factor 1 CHEMBL1795093 | EC50 | 5.63 | 5.63 | 2350.0 | 1 |
| Polyadenylate-binding protein 1 CHEMBL1293286 | IC50 | 5.04 | 5.04 | 9010.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.03 | 4.03 | 92900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Eukaryotic translation initiation factor 4H | IC50 | = | 700.0 | nM | 6.16 | PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of... | - |
| Beta-adrenergic receptor kinase 1 | EC50 | = | 730.0 | nM | 6.14 | PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, ... | - |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 1541.36 | nM | 5.81 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... | - |
| Apoptotic protease-activating factor 1 | EC50 | = | 2350.0 | nM | 5.63 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pa... | - |
| Polyadenylate-binding protein 1 | IC50 | = | 9010.0 | nM | 5.04 | PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of... | - |
| Unchecked | IC50 | = | 92900.0 | nM | 4.03 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... | - |
Data from ChEMBL 36 via Core Engine