Compound Detail
CHEMBL1300552
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Basic Information
| ChEMBL ID | CHEMBL1300552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOIDTYRNPZRICU-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
397.4
MW (Da)
4.09
ALogP
6
HBA
1
HBD
89.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.39
IC50 1 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine hydroxymethyltransferase, mitochondrial CHEMBL4295747 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| Protein RecA CHEMBL1741171 | EC50 | 5.39 | 5.39 | 4110.0 | 1 |
| H4 CHEMBL1075452 | EC50 | 4.96 | 4.96 | 10992.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.64 | 4.64 | 22803.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine hydroxymethyltransferase, mitochondrial | IC50 | = | 1350.0 | nM | 5.87 | Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli B... | - |
| Protein RecA | EC50 | = | 4110.0 | nM | 5.39 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| H4 | EC50 | = | 10992.0 | nM | 4.96 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... | - |
| Unchecked | EC50 | = | 22803.0 | nM | 4.64 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... | - |
Data from ChEMBL 36 via Core Engine