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Compound Detail

CHEMBL3126187

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N#Cc1ccc(OCCCN2CCC([C@@](O)(c3ccccc3)C3CCCC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126187
Phase Preclinical
Structure Type MOL
InChI Key QBITUTDDFZQXDO-HHHXNRCGSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

418.6
MW (Da)
5.12
ALogP
4
HBA
1
HBD
56.5
PSA (Ų)
0.60
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N2O2
MW 418.58
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 6.57
Kd 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 IC50 6.57 6.57 270.0 1
Menin
CHEMBL1615381
 Kd 6.54 6.54 285.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin IC50 = 270.0 nM 6.57 Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction afte... 24472025
Menin Kd = 285.0 nM 6.54 Binding affinity to human menin by isothermal titration calorimetric analysis 24472025

Literature References

PubMed DOI Target Context # Activities
24472025 10.1021/jm401868d NON-PROTEIN TARGET 5
24472025 10.1021/jm401868d Menin 5
24472025 10.1021/jm401868d Bone marrow cell 4
24472025 10.1021/jm401868d MOLM-13 2
24472025 10.1021/jm401868d HEK293 2
24472025 10.1021/jm401868d HL-60 1

Data from ChEMBL 36 via Core Engine