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Compound Detail

CHEMBL2178849

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COc1cc(C)cc(Oc2cc(C)nc(N3CCOCC3)c2)c1

Basic Information

ChEMBL ID CHEMBL2178849
Phase Preclinical
Structure Type MOL
InChI Key MTVRVVKFPFPSMI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
3.34
ALogP
5
HBA
0
HBD
43.8
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N2O3
MW 314.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.17

Activity Summary

Ki 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage migration inhibitory factor homologue
CHEMBL2176864
Ki 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
23067344 10.1021/jm301269s Macrophage migration inhibitory factor homologue 1

Data from ChEMBL 36 via Core Engine