Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5082413

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC(C)(O)CC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5082413
Phase Preclinical
Structure Type MOL
InChI Key BJSVHMWOSWSLPB-YFTHYISFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

711.0
MW (Da)
5.22
ALogP
8
HBA
2
HBD
102.4
PSA (Ų)
0.33
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H55FN4O5S
MW 710.96
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness -0.96

Activity Summary

IC50 3 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 IC50 8.46 8.46 3.5 1
MV4-11
CHEMBL613835
 IC50 6.38 6.38 421.0 1
MOLM-13
CHEMBL3706572
 IC50 6.17 6.17 684.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin IC50 = 3.5 nM 8.46 Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence po... 34196551
MV4-11 IC50 = 421.0 nM 6.38 Anti-proliferative activity against human MV4-11 cells harboring MLL/AF4 fusion ... 34196551
MOLM-13 IC50 = 684.0 nM 6.17 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 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