Compound Detail
CHEMBL1713178
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Basic Information
| ChEMBL ID | CHEMBL1713178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWNUVVDFGSDHGN-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
362.5
MW (Da)
3.08
ALogP
5
HBA
0
HBD
59.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphoethanolamine/phosphocholine phosphatase CHEMBL6113 | IC50 | 6.25 | 6.25 | 555.3 | 2 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 6.07 | 6.045 | 860.0 | 2 |
| Mannose-6-phosphate isomerase CHEMBL2758 | IC50 | 4.21 | 4.21 | 61900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphoethanolamine/phosphocholine phosphatase | IC50 | = | 555.3 | nM | 6.25 | PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay... | - |
| Phosphoethanolamine/phosphocholine phosphatase | IC50 | = | 560.0 | nM | 6.25 | Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as... | 25124115 |
| Mycobacterium tuberculosis | IC50 | = | 860.0 | nM | 6.07 | Antimycobacterial activity against Mycobacterium tuberculosis assessed as reduct... | 37859726 |
| Mycobacterium tuberculosis | IC50 | = | 960.0 | nM | 6.02 | Antimycobacterial activity against Mycobacterium tuberculosis assessed as reduct... | 37859726 |
| Mannose-6-phosphate isomerase | IC50 | = | 61900.0 | nM | 4.21 | PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 37859726 | 10.1039/d3md00201b | Mycobacterium tuberculosis | 2 |
| 25124115 | 10.1016/j.bmcl.2014.07.013 | Phosphoethanolamine/phosphocholine phosphatase | 1 |
| 25124115 | 10.1016/j.bmcl.2014.07.013 | Mannose-6-phosphate isomerase | 1 |
| 25124115 | 10.1016/j.bmcl.2014.07.013 | Phosphomannomutase 2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/EOS300041 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/EOS300044 | Replicase polyprotein 1ab | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine