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Compound Detail

CHEMBL5558500

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N#Cc1ccc(N2CC(CN3CCC(n4ccc5c(N)ncnc54)CC3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5558500
Phase Preclinical
Structure Type MOL
InChI Key UQNLFUSPEKYNDB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
2.66
ALogP
7
HBA
1
HBD
87.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N7
MW 387.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.33

Activity Summary

IC50 2 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 IC50 5.83 5.83 1470.0 1
MV4-11
CHEMBL613835
 IC50 5.28 5.28 5200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin IC50 = 1470.0 nM 5.83 Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence po... 38367493
MV4-11 IC50 = 5200.0 nM 5.28 Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by MT... 38367493

Literature References

PubMed DOI Target Context # Activities
38367493 10.1016/j.ejmech.2024.116226 Menin 1
38367493 10.1016/j.ejmech.2024.116226 MV4-11 1
38367493 10.1016/j.ejmech.2024.116226 HL-60 1

Data from ChEMBL 36 via Core Engine