Compound Detail

CHEMBL522537

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CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL522537
Phase	Preclinical
Structure Type	MOL
InChI Key	UWZGPKLUCAHSOA-DYGSTNMMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

482.4

MW (Da)

3.21

ALogP

HBA

HBD

69.2

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.15	7.275	7.0	2
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	6.4	6.4	400.0	1
KCL-22 CHEMBL4296452	IC50	6.05	6.05	900.0	1
SH-SY5Y CHEMBL614910	IC50	5.27	5.27	5400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	7.0	nM	8.15	Inhibition of pig GSK3alpha/beta	18816110
Cyclin-dependent kinase 1/cyclin B1	IC50	=	400.0	nM	6.4	Inhibition of CDK1/cyclin B	18816110
Unchecked	IC50	=	400.0	nM	6.4	Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli	18816110
KCL-22	IC50	=	900.0	nM	6.05	Cytotoxicity against human KCL22 cells assessed as reduction in cell viability a...	27726390
SH-SY5Y	IC50	=	5400.0	nM	5.27	Cytotoxicity against human SH-SY5Y cells after 48 hrs by MTS reduction assay	18816110

PubMed	DOI	Target Context	# Activities
27726390	10.1021/acs.jnatprod.6b00285	KCL-22	4
18816110	10.1021/jm800648y	Unchecked	2
24697244	10.1021/jm401740w	Polyunsaturated fatty acid 5-lipoxygenase	2
18816110	10.1021/jm800648y	Cyclin-dependent kinase 1/cyclin B1	1
18816110	10.1021/jm800648y	SH-SY5Y	1

Data from ChEMBL 36 via Core Engine