Compound Detail

CHEMBL5079032

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CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cc(Cl)ccc4OC)cc3)c2cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5079032
Phase	Preclinical
Structure Type	MOL
InChI Key	PBBRUKZHVDWECM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

510.0

MW (Da)

6.13

ALogP

HBA

HBD

97.4

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
High affinity nerve growth factor receptor CHEMBL2815	IC50	7.64	7.64	23.0	1
KM12 CHEMBL614709	IC50	7.02	7.02	95.5	1
Aurora kinase A CHEMBL4722	IC50	6.45	6.45	351.6	1
Aurora kinase B CHEMBL2185	IC50	6.29	6.29	511.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity nerve growth factor receptor	IC50	=	23.0	nM	7.64	Inhibition of GST-tagged TRKA (G443 to G796 residues) (unknown origin) expressed...	34303872
KM12	IC50	=	95.5	nM	7.02	Antiproliferative activity against human KM12 cells assessed as reduction in cel...	34303872
Aurora kinase A	IC50	=	351.6	nM	6.45	Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed...	34303872
Aurora kinase B	IC50	=	511.8	nM	6.29	Inhibition of recombinant full length His-tagged human AURB expressed in baculov...	34303872

PubMed	DOI	Target Context	# Activities
34303872	10.1016/j.ejmech.2021.113673	High affinity nerve growth factor receptor	3
34303872	10.1016/j.ejmech.2021.113673	Aurora kinase A	1
34303872	10.1016/j.ejmech.2021.113673	KM12	1
34303872	10.1016/j.ejmech.2021.113673	Aurora kinase B	1

Data from ChEMBL 36 via Core Engine