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Compound Detail

CHEMBL4474336

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CO[C@@H]1CCC[C@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474336
Phase Preclinical
Structure Type MOL
InChI Key XWVPFMAEIFLCFQ-IDZRBWSNSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
4.98
ALogP
5
HBA
0
HBD
63.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36N4O
MW 468.65
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.89

Activity Summary

IC50 2 meas. best 5.62
Ki 1 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 5.62 5.62 2400.0 1
Menin
CHEMBL1615381
 Ki 5.21 5.21 6100.0 1
Menin
CHEMBL1615381
 IC50 4.72 4.72 19100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 2400.0 nM 5.62 Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay 31244110
Menin Ki = 6100.0 nM 5.21 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 19100.0 nM 4.72 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110

Literature References

PubMed DOI Target Context # Activities
31244110 10.1021/acs.jmedchem.9b00021 Menin 2
31244110 10.1021/acs.jmedchem.9b00021 MV4-11 1

Data from ChEMBL 36 via Core Engine