Compound Detail

CHEMBL516110

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CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccs3)C4)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL516110
Phase	Preclinical
Structure Type	MOL
InChI Key	BMCKWRUTJXVUFF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.6

MW (Da)

2.56

ALogP

HBA

HBD

84.6

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bcr/Abl fusion protein CHEMBL2096618	IC50	7.19	7.19	64.6	1
Aurora kinase A CHEMBL4722	IC50	7.19	7.19	65.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	6.28	6.28	530.0	1
HCT-116 CHEMBL394	IC50	6.24	6.24	570.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase A	IC50	=	65.0	nM	7.19	Inhibition of aurora A kinase	19320489
Bcr/Abl fusion protein	IC50	=	64.57	nM	7.19	Inhibition of BCR-ABL kinase (unknown origin)	23473682
Serine/threonine-protein kinase PLK1	IC50	=	530.0	nM	6.28	Inhibition of PLK1	18762425
HCT-116	IC50	=	570.0	nM	6.24	Antiproliferative activity against human HCT116 cells assessed as BrdU incorpora...	19320489

PubMed	DOI	Target Context	# Activities
18762425	10.1016/j.bmcl.2008.08.033	Serine/threonine-protein kinase PLK1	1
19320489	10.1021/jm8012129	Aurora kinase A	1
19320489	10.1021/jm8012129	HCT-116	1
23473682	10.1016/j.bmcl.2013.01.113	Bcr/Abl fusion protein	1

Data from ChEMBL 36 via Core Engine