Compound Detail
CHEMBL1448793
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O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL1448793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJQGBYRKCZQJJS-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
1
Known Names
Molecular Properties
487.0
MW (Da)
3.54
ALogP
6
HBA
4
HBD
107.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.77
EC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.8 | 6.8 | 157.0 | 1 |
| Ubiquitin-conjugating enzyme E2 N CHEMBL6089 | IC50 | 5.77 | 5.625 | 1700.0 | 2 |
| Bcl-2-related protein A1 CHEMBL1293239 | IC50 | 5.01 | 5.01 | 9710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 157.0 | nM | 6.8 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... | - |
| Ubiquitin-conjugating enzyme E2 N | IC50 | = | 1700.0 | nM | 5.77 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... | - |
| Ubiquitin-conjugating enzyme E2 N | IC50 | = | 3325.0 | nM | 5.48 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... | - |
| Bcl-2-related protein A1 | IC50 | = | 9710.0 | nM | 5.01 | PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors u... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28650638 | 10.1021/acs.jmedchem.7b00453 | Escherichia coli | 8 |
| 28650638 | 10.1021/acs.jmedchem.7b00453 | Unchecked | 6 |
| 22421021 | 10.1016/j.bmcl.2012.02.020 | Nucleic Acid | 3 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296182 | HEK293 | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine