Compound Detail
CHEMBL155103
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Basic Information
| ChEMBL ID | CHEMBL155103 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IETDBZQIWIJQJG-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
234.2
MW (Da)
1.68
ALogP
5
HBA
1
HBD
76.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.03
IC50 3 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 CHEMBL2331053 | Ki | 7.03 | 7.03 | 94.0 | 1 |
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 CHEMBL2331053 | IC50 | 6.74 | 6.74 | 183.0 | 1 |
| Macrophage migration inhibitory factor CHEMBL2085 | Ki | 5.13 | 5.0567 | 7400.0 | 3 |
| Macrophage migration inhibitory factor CHEMBL2085 | IC50 | 4.73 | 4.73 | 18600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.04 | 4.04 | 91000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | Ki | = | 94.0 | nM | 7.03 | Binding affinity to PFKFB3 (unknown origin) | 32679452 |
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | IC50 | = | 183.0 | nM | 6.74 | Inhibition of PFKFB3 (unknown origin) | 32679452 |
| Macrophage migration inhibitory factor | Ki | = | 7400.0 | nM | 5.13 | Inhibitory activity against tautomerase macrophage migration inhibitory factor (... | 11170644 |
| Macrophage migration inhibitory factor | Ki | = | 7400.0 | nM | 5.13 | Inhibition of human recombinant MIF tautomerase | 19090668 |
| Macrophage migration inhibitory factor | Ki | = | 12400.0 | nM | 4.91 | Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherich... | 32940040 |
| Macrophage migration inhibitory factor | IC50 | = | 18600.0 | nM | 4.73 | Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherich... | 32940040 |
| Unchecked | IC50 | = | 91000.0 | nM | 4.04 | Inhibition of rat intestinal alpha-glucosidase after 5 mins by spectrophotometry | 19932027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19932027 | 10.1016/j.bmc.2009.10.047 | Unchecked | 2 |
| 21138273 | 10.1021/jm101104z | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| 21138273 | 10.1021/jm101104z | 11-beta-hydroxysteroid dehydrogenase type 2 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 32940040 | 10.1021/acs.jmedchem.0c01160 | Macrophage migration inhibitory factor | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 32679452 | 10.1016/j.ejmech.2020.112612 | 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | 2 |
| 11170644 | 10.1021/jm000386o | Macrophage migration inhibitory factor | 1 |
| 19090668 | 10.1021/jm801100v | Macrophage migration inhibitory factor | 1 |
| 19932027 | 10.1016/j.bmc.2009.10.047 | Radical scavenging activity | 1 |
| 21872365 | 10.1016/j.ejmech.2011.07.017 | Amine oxidase [flavin-containing] A | 1 |
| 21872365 | 10.1016/j.ejmech.2011.07.017 | Amine oxidase [flavin-containing] B | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 32679452 | 10.1016/j.ejmech.2020.112612 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine