Compound Detail

CHEMBL5086858

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5086858
Phase	Preclinical
Structure Type	MOL
InChI Key	UPFLIQJKFWRSND-UEMWQVMZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

668.9

MW (Da)

4.19

ALogP

HBA

HBD

102.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Menin CHEMBL1615381	IC50	8.44	8.44	3.6	1
MV4-11 CHEMBL613835	IC50	6.42	6.42	379.0	1
MOLM-13 CHEMBL3706572	IC50	6.08	6.08	833.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Menin	IC50	=	3.6	nM	8.44	Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence po...	34196551
MV4-11	IC50	=	379.0	nM	6.42	Anti-proliferative activity against human MV4-11 cells harboring MLL/AF4 fusion ...	34196551
MOLM-13	IC50	=	833.0	nM	6.08	Anti-proliferative activity against human MOLM-13 cells harboring MLL/AF9 fusion...	34196551

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