Compound Detail

CHEMBL5081638

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CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2cccnc2N2CCC3(CC2)CC3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5081638
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTULOJLYNJFBJX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.6

MW (Da)

3.79

ALogP

HBA

HBD

91.4

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.08

IC50 2 meas. best 6.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kinesin-like protein KIF18A CHEMBL4523403	IC50	6.76	6.63	175.0	2
OVCAR-3 CHEMBL614213	EC50	6.08	6.035	840.0	2

Parameter	Value	Units	Species
CL	399.0	mL.min-1.g-1	Mus musculus
CL	399.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kinesin-like protein KIF18A	IC50	=	175.0	nM	6.76	Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed ...	-
Kinesin-like protein KIF18A	IC50	=	320.0	nM	6.5	Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed ...	35286090
OVCAR-3	EC50	=	840.0	nM	6.08	Antiproliferative activity against human OVCAR-3 cells by nuclear count assay	35286090
OVCAR-3	EC50	=	1030.0	nM	5.99	Induction of mitotic arrest in human OVCAR-3 cells assessed as p-histone H3 incu...	35286090

PubMed	DOI	Target Context	# Activities
35286090	10.1021/acs.jmedchem.1c02030	ADMET	2
35286090	10.1021/acs.jmedchem.1c02030	OVCAR-3	2
35286090	10.1021/acs.jmedchem.1c02030	Kinesin-like protein KIF18A	1

Data from ChEMBL 36 via Core Engine