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Compound Detail

CHEMBL5085940

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COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(OC)CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5085940
Phase Preclinical
Structure Type MOL
InChI Key HWMVEUVCYTZXSW-YSJNHPSYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

682.9
MW (Da)
4.85
ALogP
8
HBA
1
HBD
91.4
PSA (Ų)
0.34
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 C37H51FN4O5S
MW 682.90
Aromatic Rings 2
Heavy Atoms 48
NP-Likeness -0.94

Activity Summary

IC50 3 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 IC50 8.6 8.6 2.5 1
MV4-11
CHEMBL613835
 IC50 6.78 6.78 166.0 1
MOLM-13
CHEMBL3706572
 IC50 6.35 6.35 443.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin IC50 = 2.5 nM 8.6 Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence po... 34196551
MV4-11 IC50 = 166.0 nM 6.78 Anti-proliferative activity against human MV4-11 cells harboring MLL/AF4 fusion ... 34196551
MOLM-13 IC50 = 443.0 nM 6.35 Anti-proliferative activity against human MOLM-13 cells harboring MLL/AF9 fusion... 34196551

Literature References

PubMed DOI Target Context # Activities
34196551 10.1021/acs.jmedchem.1c00789 ADMET 3
34196551 10.1021/acs.jmedchem.1c00789 Menin 1
34196551 10.1021/acs.jmedchem.1c00789 MV4-11 1
34196551 10.1021/acs.jmedchem.1c00789 MOLM-13 1

Data from ChEMBL 36 via Core Engine