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Compound Detail

CHEMBL3798384

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Oc1ccc(-n2cc(-c3ccc4cc(OCCOCCN5CCOCC5)ccc4n3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3798384
Phase Preclinical
Structure Type MOL
InChI Key JMNUGDRNHVJVLV-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
2.92
ALogP
9
HBA
1
HBD
94.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N5O4
MW 461.52
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.61

Activity Summary

Ki 5 meas. best 6.8
Kd 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage migration inhibitory factor
CHEMBL2085
 Ki 6.8 6.552 160.0 5
Macrophage migration inhibitory factor
CHEMBL2085
 Kd 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage migration inhibitory factor Ki = 160.0 nM 6.8 Inhibition of recombinant human MIF tautomerase activity expressed in Escherichi... 29259749
Macrophage migration inhibitory factor Ki = 161.0 nM 6.79 Inhibition of recombinant human MIF tautomerase activity expressed in Escherichi... 28105287
Macrophage migration inhibitory factor Kd = 210.0 nM 6.68 Inhibition of recombinant human MIF tautomerase activity assessed as decrease in... 29259749
Macrophage migration inhibitory factor Ki = 410.0 nM 6.39 Inhibition of recombinant human MIF tautomerase activity expressed in Escherichi... 27156768
Macrophage migration inhibitory factor Ki = 410.0 nM 6.39 Inhibition of Tautomerase Activity of Human MIF: Inhibition of the tautomerase a... -
Macrophage migration inhibitory factor Ki = 410.0 nM 6.39 Inhibition Assay: Data obtained for the Example compounds, obtained using the me... -

Literature References

PubMed DOI Target Context # Activities
29259749 10.1021/acsmedchemlett.7b00384 Macrophage migration inhibitory factor 2
27156768 10.1016/j.bmcl.2016.04.074 No relevant target 1
27156768 10.1016/j.bmcl.2016.04.074 Macrophage migration inhibitory factor 1
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