Compound Detail
CHEMBL1995112
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Basic Information
| ChEMBL ID | CHEMBL1995112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OARQPERXYURWLM-KEBDBYFISA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
3.19
ALogP
6
HBA
2
HBD
92.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.35
EC50 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein RecA CHEMBL1741171 | EC50 | 6.21 | 6.21 | 618.0 | 1 |
| Mannose-6-phosphate isomerase CHEMBL2758 | IC50 | 5.35 | 5.31 | 4481.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein RecA | EC50 | = | 618.0 | nM | 6.21 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| Mannose-6-phosphate isomerase | IC50 | = | 4481.6 | nM | 5.35 | PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... | - |
| Mannose-6-phosphate isomerase | IC50 | = | 5361.1 | nM | 5.27 | PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... | - |
Data from ChEMBL 36 via Core Engine