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Compound Detail

CHEMBL4435830

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COC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435830
Phase Preclinical
Structure Type MOL
InChI Key PJMFCNODKBGQNV-HDDNKGPMSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

734.9
MW (Da)
4.06
ALogP
9
HBA
1
HBD
126.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H51FN6O5S
MW 734.94
Aromatic Rings 2
Heavy Atoms 52
NP-Likeness -1.11

Activity Summary

IC50 9 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 IC50 8.52 8.496 3.0 5
Menin/Histone-lysine N-methyltransferase MLL
CHEMBL2093861
 IC50 8.52 8.52 3.0 1
MV4-11
CHEMBL613835
 IC50 8.4 8.4 4.0 1
MOLM-13
CHEMBL3706572
 IC50 7.72 7.72 19.0 1
HL-60
CHEMBL383
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin IC50 = 3.0 nM 8.52 Inhibition of fluorescent probe binding to Menin (2 to 610 residues containing d... 31244110
Menin/Histone-lysine N-methyltransferase MLL IC50 = 3.0 nM 8.52 Inhibition of menin (unknown origin)/MLL (unknown origin) protein-protein intera... 36528996
Menin IC50 = 3.0 nM 8.52 Menin Binding Affinity: A fluorescence polarization (FP) competitive binding ass... -
Menin IC50 = 3.3 nM 8.48 Inhibition of menin (unknown origin) by fluorescence polarization assay 32338903
Menin IC50 = 3.3 nM 8.48 Binding affinity to human Menin 34726905
Menin IC50 = 3.3 nM 8.48 Binding affinity to menin (unknown origin) by fluorescence polarization assay 38367493
MV4-11 IC50 = 4.0 nM 8.4 Growth inhibition of human MV4-11 cells after 7 days by WST-8 assay 32338903
MOLM-13 IC50 = 19.0 nM 7.72 Growth inhibition of human MOLM13 cells after 7 days by WST-8 assay 32338903
HL-60 IC50 = 1500.0 nM 5.82 Growth inhibition of human HL60 cells after 7 days by WST-8 assay 32338903

Literature References

PubMed DOI Target Context # Activities
32338903 10.1021/acs.jmedchem.0c00547 Menin 3
36528996 10.1016/j.ejmech.2022.115028 MOLM-13 1
38367493 10.1016/j.ejmech.2024.116226 Menin 1
36528996 10.1016/j.ejmech.2022.115028 HL-60 1
36528996 10.1016/j.ejmech.2022.115028 SKM-1 1
36528996 10.1016/j.ejmech.2022.115028 Unchecked 1
36528996 10.1016/j.ejmech.2022.115028 K562 1
36528996 10.1016/j.ejmech.2022.115028 MONO-MAC-6 1
36528996 10.1016/j.ejmech.2022.115028 RS4-11 1
36528996 10.1016/j.ejmech.2022.115028 SEM 1
36528996 10.1016/j.ejmech.2022.115028 MOLM-14 1
36528996 10.1016/j.ejmech.2022.115028 MV4-11 1
36528996 10.1016/j.ejmech.2022.115028 Menin/Histone-lysine N-methyltransferase MLL 1
34726905 10.1021/acs.jmedchem.1c00872 Menin 1
34726905 10.1021/acs.jmedchem.1c00872 MOLM-13 1
34726905 10.1021/acs.jmedchem.1c00872 MV4-11 1
31244110 10.1021/acs.jmedchem.9b00021 Menin 1
32338903 10.1021/acs.jmedchem.0c00547 HL-60 1
32338903 10.1021/acs.jmedchem.0c00547 MOLM-13 1
32338903 10.1021/acs.jmedchem.0c00547 MV4-11 1

Data from ChEMBL 36 via Core Engine