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Compound Detail

CHEMBL4449381

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CNC(=O)O[C@H]1CCC[C@@H]1[C@]1(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)CN(C)Cc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449381
Phase Preclinical
Structure Type MOL
InChI Key RQQWEQZHCLJHSS-IWQNTTPNSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

657.9
MW (Da)
4.97
ALogP
8
HBA
1
HBD
95.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H47N5O4S
MW 657.88
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness -0.38

Activity Summary

IC50 4 meas. best 8.3
Kd 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 IC50 8.3 8.3 5.0 1
MV4-11
CHEMBL613835
 IC50 7.6 7.6 25.0 1
MOLM-13
CHEMBL3706572
 IC50 7.27 7.27 54.0 1
Menin
CHEMBL1615381
 Kd 5.85 5.85 1400.0 1
HL-60
CHEMBL383
 IC50 4.99 4.99 10200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin IC50 = 5.0 nM 8.3 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
MV4-11 IC50 = 25.0 nM 7.6 Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay 31244110
MOLM-13 IC50 = 54.0 nM 7.27 Growth inhibition of human MOLM13 cells after 4 days by WST-8 assay 31244110
Menin Kd = 1400.0 nM 5.85 Binding affinity to biotinylated Menin (unknown origin) by biolayer interferomet... 31244110
HL-60 IC50 = 10200.0 nM 4.99 Growth inhibition of human HL60 cells after 4 days by WST-8 assay 31244110

Literature References

PubMed DOI Target Context # Activities
31244110 10.1021/acs.jmedchem.9b00021 Menin 7
31244110 10.1021/acs.jmedchem.9b00021 MV4-11 5
31244110 10.1021/acs.jmedchem.9b00021 Menin/Histone-lysine N-methyltransferase MLL 4
31244110 10.1021/acs.jmedchem.9b00021 Unchecked 2
31244110 10.1021/acs.jmedchem.9b00021 Mus musculus 2
31244110 10.1021/acs.jmedchem.9b00021 MOLM-13 1
31244110 10.1021/acs.jmedchem.9b00021 HL-60 1

Data from ChEMBL 36 via Core Engine