Compound Detail
CHEMBL212414
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Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL212414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJCKKLXERBMNHP-MOSHPQCFSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
444.4
MW (Da)
3.02
ALogP
5
HBA
3
HBD
120.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.75
EC50 1 meas. best 4.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098 | IC50 | 5.66 | 5.66 | 2204.0 | 1 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.22 | 5.22 | 6050.0 | 1 |
| Zinc finger protein mex-5 CHEMBL1293319 | EC50 | 4.27 | 4.27 | 53997.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor | 16854058 |
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 | IC50 | = | 2204.0 | nM | 5.66 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... | - |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 6050.0 | nM | 5.22 | PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... | - |
| Zinc finger protein mex-5 | EC50 | = | 53997.0 | nM | 4.27 | PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16854058 | 10.1021/jm051296s | HEY | 2 |
| 16854058 | 10.1021/jm051296s | MCF7 | 2 |
| 16854058 | 10.1021/jm051296s | MDA-MB-435 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 16854058 | 10.1021/jm051296s | Integrin alpha-V/beta-3 | 1 |
| 16854058 | 10.1021/jm051296s | NCI-H1975 | 1 |
| 16854058 | 10.1021/jm051296s | NIH3T3 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine