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Compound Detail

CHEMBL5081367

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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)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5081367
Phase Preclinical
Structure Type MOL
InChI Key FZCLCVXNMVHYFD-BSGLOOBLSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

809.1
MW (Da)
4.01
ALogP
10
HBA
1
HBD
115.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H61FN6O6S
MW 809.06
Aromatic Rings 2
Heavy Atoms 57
NP-Likeness -0.80

Activity Summary

IC50 3 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 8.64 8.64 2.3 1
Menin
CHEMBL1615381
 IC50 8.57 8.57 2.7 1
MOLM-13
CHEMBL3706572
 IC50 7.3 7.3 49.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 2.3 nM 8.64 Anti-proliferative activity against human MV4-11 cells harboring MLL/AF4 fusion ... 34196551
Menin IC50 = 2.7 nM 8.57 Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence po... 34196551
MOLM-13 IC50 = 49.7 nM 7.3 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 5
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