Compound Detail
CHEMBL3960793
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NCCOCCOc1ccc2nc(-c3cn(-c4ccc(O)c(F)c4)nn3)ccc2c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3960793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBAPHOHCKTXOSS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3990163 |
| Active Moiety | CHEMBL3990163 |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
409.4
MW (Da)
2.68
ALogP
8
HBA
2
HBD
108.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.84
Kd 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage migration inhibitory factor CHEMBL2085 | Ki | 6.84 | 6.84 | 144.0 | 2 |
| Macrophage migration inhibitory factor CHEMBL2085 | Kd | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage migration inhibitory factor | Ki | = | 144.0 | nM | 6.84 | Inhibition of recombinant human MIF tautomerase activity expressed in Escherichi... | 28105287 |
| Macrophage migration inhibitory factor | Ki | = | 144.0 | nM | 6.84 | Inhibition of recombinant human MIF tautomerase activity expressed in Escherichi... | 29259749 |
| Macrophage migration inhibitory factor | Kd | = | 160.0 | nM | 6.8 | Inhibition of recombinant human MIF tautomerase activity assessed as decrease in... | 29259749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29259749 | 10.1021/acsmedchemlett.7b00384 | Macrophage migration inhibitory factor | 2 |
| 28105287 | 10.1021/acsmedchemlett.6b00451 | No relevant target | 1 |
| 28105287 | 10.1021/acsmedchemlett.6b00451 | Macrophage migration inhibitory factor | 1 |
| 29259749 | 10.1021/acsmedchemlett.7b00384 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine