Compound Detail
CHEMBL81201
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Basic Information
| ChEMBL ID | CHEMBL81201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMFQYAJJXFXVMM-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
179.2
MW (Da)
2.30
ALogP
3
HBA
0
HBD
21.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage migration inhibitory factor CHEMBL2085 | IC50 | 6.16 | 5.785 | 700.0 | 2 |
| LoVo CHEMBL614721 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage migration inhibitory factor | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human recombinant macrophage migration inhibitory factor tautomera... | 25743213 |
| LoVo | IC50 | = | 3700.0 | nM | 5.43 | Antiproliferative activity against human LoVo cells assessed as reduction in cel... | 26639764 |
| Macrophage migration inhibitory factor | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of macrophage migration inhibitory factor tautomerase activity in hum... | 25743213 |
| NON-PROTEIN TARGET | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human LoVo/DX cells assessed as reduction in ... | 26639764 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21241062 | 10.1021/jm101199t | Cellular tumor antigen p53 | 3 |
| 12161151 | 10.1016/s0960-894x(02)00437-7 | Staphylococcus aureus | 2 |
| 12161151 | 10.1016/s0960-894x(02)00437-7 | Pseudomonas aeruginosa | 2 |
| 12161151 | 10.1016/s0960-894x(02)00437-7 | Neisseria gonorrhoeae | 2 |
| 25743213 | 10.1016/j.ejmech.2015.02.012 | Macrophage migration inhibitory factor | 2 |
| 12161151 | 10.1016/s0960-894x(02)00437-7 | Bacillus subtilis | 1 |
| 12161151 | 10.1016/s0960-894x(02)00437-7 | Micrococcus luteus | 1 |
| 12161151 | 10.1016/s0960-894x(02)00437-7 | Enterobacter sp. | 1 |
| 12161151 | 10.1016/s0960-894x(02)00437-7 | Escherichia coli | 1 |
| 12161151 | 10.1016/s0960-894x(02)00437-7 | [Haemophilus] ducreyi | 1 |
| 12161151 | 10.1016/s0960-894x(02)00437-7 | Candida albicans | 1 |
| 12161151 | 10.1016/s0960-894x(02)00437-7 | ADMET | 1 |
| 26639764 | 10.1016/j.bmcl.2015.11.045 | LoVo | 1 |
| 26639764 | 10.1016/j.bmcl.2015.11.045 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine