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Compound Detail

CHEMBL4211366

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O=c1cccc2n1[C@@H]1C[C@H](C2)CN(CC(O)CCCc2ccccc2)C1

Basic Information

ChEMBL ID CHEMBL4211366
Phase Preclinical
Structure Type MOL
InChI Key MCMLLYNXDSNKTO-PALXJHBUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
2.65
ALogP
4
HBA
1
HBD
45.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N2O2
MW 352.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.15

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin IC50 = 1.0 nM 9.0 Displacement of FITC-MBM1 from menin (unknown origin) measured after 1 hr by flu... 29254892

Literature References

PubMed DOI Target Context # Activities
29254892 10.1016/j.bmc.2017.11.045 Menin 1

Data from ChEMBL 36 via Core Engine