Compound Detail
CHEMBL1314602
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Basic Information
| ChEMBL ID | CHEMBL1314602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBFBUSAZALVWJQ-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
275.3
MW (Da)
3.20
ALogP
4
HBA
0
HBD
31.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mannose-6-phosphate isomerase CHEMBL2758 | IC50 | 6.0 | 5.995 | 1000.0 | 2 |
| Macrophage migration inhibitory factor CHEMBL2085 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Phosphoethanolamine/phosphocholine phosphatase CHEMBL6113 | IC50 | 5.18 | 5.18 | 6670.0 | 1 |
| Phosphomannomutase 2 CHEMBL1741162 | IC50 | 5.04 | 5.04 | 9100.0 | 2 |
| DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mannose-6-phosphate isomerase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human purified phosphomannose isomerase | 21539312 |
| Mannose-6-phosphate isomerase | IC50 | = | 1030.0 | nM | 5.99 | PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... | - |
| Macrophage migration inhibitory factor | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpy... | 21719283 |
| Phosphoethanolamine/phosphocholine phosphatase | IC50 | = | 6670.0 | nM | 5.18 | PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay... | - |
| Phosphomannomutase 2 | IC50 | = | 9110.0 | nM | 5.04 | PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc... | - |
| Phosphomannomutase 2 | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of human purified PMM2 | 21539312 |
| DNA dC->dU-editing enzyme APOBEC-3G | IC50 | = | 10800.0 | nM | 4.97 | PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21539312 | 10.1021/jm101401a | Mannose-6-phosphate isomerase | 1 |
| 21539312 | 10.1021/jm101401a | Phosphomannomutase 2 | 1 |
| 21539312 | 10.1021/jm101401a | Unchecked | 1 |
| 21719283 | 10.1016/j.bmcl.2011.05.127 | Macrophage migration inhibitory factor | 1 |
Data from ChEMBL 36 via Core Engine