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Compound Detail

CHEMBL4751935

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Oc1ccc(-n2cc(-c3ccccn3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4751935
Phase Preclinical
Structure Type MOL
InChI Key FWCDFBFRXPYHIG-UHFFFAOYSA-N
1
Targets
6
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

238.2
MW (Da)
2.03
ALogP
5
HBA
1
HBD
63.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10N4O
MW 238.25
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.59

Activity Summary

Ki 4 meas. best 5.54
IC50 1 meas. best 5.14
Kd 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage migration inhibitory factor
CHEMBL2085
 Ki 5.54 5.3 2900.0 4
Macrophage migration inhibitory factor
CHEMBL2085
 Kd 5.4 5.4 4000.0 1
Macrophage migration inhibitory factor
CHEMBL2085
 IC50 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage migration inhibitory factor Ki = 2900.0 nM 5.54 Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity e... 31767137
Macrophage migration inhibitory factor Kd = 4000.0 nM 5.4 Displacement of 4'-(7-Hydroxy-2-oxo-2H-chromen-3-yl)-[1,1'-biphenyl]-4-carboxyli... 32940040
Macrophage migration inhibitory factor Ki = 5000.0 nM 5.3 Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherich... 32940040
Macrophage migration inhibitory factor Ki = 5000.0 nM 5.3 Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity e... 31767137
Macrophage migration inhibitory factor IC50 = 7200.0 nM 5.14 Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity e... 31767137
Macrophage migration inhibitory factor Ki = 8800.0 nM 5.06 Inhibition of recombinant human MIF tautomerase activity expressed in Escherichi... 31767137

Literature References

PubMed DOI Target Context # Activities
31767137 10.1016/j.ejmech.2019.111849 Macrophage migration inhibitory factor 5
32940040 10.1021/acs.jmedchem.0c01160 Macrophage migration inhibitory factor 2

Data from ChEMBL 36 via Core Engine