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Compound Detail

CHEMBL3917143

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O=C(O)c1cccc(Oc2cccc3nc(-c4cn(-c5ccc(O)c(F)c5)nn4)ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3917143
Phase Preclinical
Structure Type MOL
InChI Key RXHQCISHMPQZDT-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
4.82
ALogP
7
HBA
2
HBD
110.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H15FN4O4
MW 442.41
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.25

Activity Summary

Ki 6 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage migration inhibitory factor
CHEMBL2085
 Ki 7.85 7.5767 14.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage migration inhibitory factor Ki = 14.0 nM 7.85 Inhibition of recombinant human MIF tautomerase activity expressed in Escherichi... 28105287
Macrophage migration inhibitory factor Ki = 14.0 nM 7.85 Inhibition of recombinant human MIF tautomerase activity using 4-hydroxyphenyl p... 35033884
Macrophage migration inhibitory factor Ki = 23.0 nM 7.64 Inhibition of Tautomerase Activity of Human MIF: Inhibition of the tautomerase a... -
Macrophage migration inhibitory factor Ki = 23.0 nM 7.64 Inhibition Assay: Data obtained for the Example compounds, obtained using the me... -
Macrophage migration inhibitory factor Ki = 57.0 nM 7.24 Inhibition of recombinant human MIF expressed in Escherichia coli using HPP as s... 29812929
Macrophage migration inhibitory factor Ki = 57.0 nM 7.24 Inhibition of recombinant human MIF tautomerase activity expressed in Escherichi... 31767137

Literature References

PubMed DOI Target Context # Activities
28105287 10.1021/acsmedchemlett.6b00451 No relevant target 1
28105287 10.1021/acsmedchemlett.6b00451 Macrophage migration inhibitory factor 1
29812929 10.1021/acs.jmedchem.8b00589 Macrophage migration inhibitory factor 1
31767137 10.1016/j.ejmech.2019.111849 Macrophage migration inhibitory factor 1
35033884 10.1016/j.bmc.2022.116614 No relevant target 1
35033884 10.1016/j.bmc.2022.116614 Macrophage migration inhibitory factor 1

Data from ChEMBL 36 via Core Engine