Compound Detail

CHEMBL4635558

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Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)c(C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4635558
Phase	Preclinical
Structure Type	MOL
InChI Key	BXNZBHMPQIUISX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.5

MW (Da)

3.50

ALogP

HBA

HBD

98.5

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 10.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Pfeiffer CHEMBL4296489	IC50	10.15	10.15	0.1	1
Polycomb protein EED CHEMBL2189117	IC50	9.3	9.3	0.5	1
KARPAS-422 CHEMBL2366368	IC50	8.55	8.55	2.8	1

Parameter	Value	Units	Species
AUC	800.0	ng.hr.mL-1	Mus musculus
AUC	2600.0	ng.hr.mL-1	Mus musculus
CL	40.0	mL.min-1.kg-1	Mus musculus
Cmax	2780.57	nM	Mus musculus
F	69.0	%	Mus musculus
T1/2	2.1	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Pfeiffer	IC50	=	0.07	nM	10.15	Growth inhibition of human Pfeiffer cells incubated for 7 days by WST8 assay	32580550
Polycomb protein EED	IC50	=	0.5	nM	9.3	Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 min...	32580550
KARPAS-422	IC50	=	2.8	nM	8.55	Growth inhibition of human KARPAS422 cells incubated for 7 days by WST8 assay	32580550

PubMed	DOI	Target Context	# Activities
32580550	10.1021/acs.jmedchem.0c00479	ADMET	11
32580550	10.1021/acs.jmedchem.0c00479	KARPAS-422	4
32580550	10.1021/acs.jmedchem.0c00479	Polycomb protein EED	2
32580550	10.1021/acs.jmedchem.0c00479	Pfeiffer	1

Data from ChEMBL 36 via Core Engine