Compound Detail
CHEMBL4785454
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CC(C)C(=O)c1c(Cc2cccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c2)nn2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4785454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDUSPQQMFMSMNK-NVQSTNCTSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
623.7
MW (Da)
5.11
ALogP
11
HBA
4
HBD
214.1
PSA (Ų)
0.08
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.03
Kd 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage migration inhibitory factor CHEMBL2085 | IC50 | 6.03 | 5.5033 | 930.0 | 3 |
| Macrophage migration inhibitory factor CHEMBL2085 | Kd | 5.16 | 5.16 | 6860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage migration inhibitory factor | IC50 | = | 930.0 | nM | 6.03 | Inhibition of recombinant human MIF expressed in Escherichia coli BL21 DE3 bindi... | 33062162 |
| Macrophage migration inhibitory factor | IC50 | = | 4420.0 | nM | 5.36 | Inhibition of MIF-induced IL-8 secretion in human foreskin fibroblasts incubated... | 33062162 |
| Macrophage migration inhibitory factor | Kd | = | 6860.0 | nM | 5.16 | Binding affinity to recombinant biotinylated human MIF expressed in Escherichia ... | 33062162 |
| Macrophage migration inhibitory factor | IC50 | = | 7590.0 | nM | 5.12 | Inhibition of recombinant biotinylated human MIF tautomerase activity expressed ... | 33062162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33062162 | 10.1021/acsmedchemlett.9b00351 | Macrophage migration inhibitory factor | 4 |
Data from ChEMBL 36 via Core Engine