Compound Detail
CHEMBL4779696
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Basic Information
| ChEMBL ID | CHEMBL4779696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXDMESLDXVYBQW-UHFFFAOYSA-N |
1
Targets
3
Activities
3
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
4.53
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.44
Kd 1 meas. best 7.8
Ki 1 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage migration inhibitory factor CHEMBL2085 | Kd | 7.8 | 7.8 | 16.0 | 1 |
| Macrophage migration inhibitory factor CHEMBL2085 | Ki | 7.15 | 7.15 | 71.0 | 1 |
| Macrophage migration inhibitory factor CHEMBL2085 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | 4.2 | nanoseconds | - |
| t1/2 | 4.0 | nanoseconds | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage migration inhibitory factor | Kd | = | 16.0 | nM | 7.8 | Binding affinity to C-terminal His-tagged recombinant human MIF expressed in Esc... | 32940040 |
| Macrophage migration inhibitory factor | Ki | = | 71.0 | nM | 7.15 | Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherich... | 32940040 |
| Macrophage migration inhibitory factor | IC50 | = | 36000.0 | nM | 4.44 | Binding affinity to C-terminal His-tagged recombinant human MIF expressed in Esc... | 32940040 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32940040 | 10.1021/acs.jmedchem.0c01160 | Macrophage migration inhibitory factor | 8 |
| 32940040 | 10.1021/acs.jmedchem.0c01160 | Unchecked | 2 |
| 32940040 | 10.1021/acs.jmedchem.0c01160 | A549 | 2 |
| 32940040 | 10.1021/acs.jmedchem.0c01160 | Albumin | 1 |
| 32940040 | 10.1021/acs.jmedchem.0c01160 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine