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Compound Detail

CHEMBL3953102

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Oc1ccc(-n2cc(-c3ccc4ccccc4n3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3953102
Phase Preclinical
Structure Type MOL
InChI Key QSDNOMVFORBNKO-UHFFFAOYSA-N
1
Targets
9
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

288.3
MW (Da)
3.19
ALogP
5
HBA
1
HBD
63.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12N4O
MW 288.31
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -1.35

Activity Summary

Ki 7 meas. best 6.64
IC50 1 meas. best 6.19
Kd 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage migration inhibitory factor
CHEMBL2085
 Ki 6.64 6.4243 230.0 7
Macrophage migration inhibitory factor
CHEMBL2085
 Kd 6.58 6.58 260.0 1
Macrophage migration inhibitory factor
CHEMBL2085
 IC50 6.19 6.19 640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage migration inhibitory factor Ki = 230.0 nM 6.64 Inhibition of recombinant human MIF tautomerase activity expressed in Escherichi... 28105287
Macrophage migration inhibitory factor Ki = 230.0 nM 6.64 Inhibition of recombinant human MIF tautomerase activity expressed in Escherichi... 29259749
Macrophage migration inhibitory factor Ki = 230.0 nM 6.64 Inhibition of recombinant human MIF tautomerase activity using 4-hydroxyphenyl p... 35033884
Macrophage migration inhibitory factor Kd = 260.0 nM 6.58 Inhibition of recombinant human MIF tautomerase activity assessed as decrease in... 29259749
Macrophage migration inhibitory factor Ki = 440.0 nM 6.36 Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity e... 31767137
Macrophage migration inhibitory factor Ki = 590.0 nM 6.23 Inhibition of recombinant human MIF tautomerase activity expressed in Escherichi... 31767137
Macrophage migration inhibitory factor Ki = 590.0 nM 6.23 Inhibition of Tautomerase Activity of Human MIF: Inhibition of the tautomerase a... -
Macrophage migration inhibitory factor Ki = 590.0 nM 6.23 Inhibition Assay: Data obtained for the Example compounds, obtained using the me... -
Macrophage migration inhibitory factor IC50 = 640.0 nM 6.19 Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity e... 31767137

Literature References

PubMed DOI Target Context # Activities
31767137 10.1016/j.ejmech.2019.111849 Macrophage migration inhibitory factor 3
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
31767137 10.1016/j.ejmech.2019.111849 No relevant target 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