Compound Detail

CHEMBL3216893

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Cl.Cl.O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCN(CCOCCO)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3216893
Phase	Preclinical
Structure Type	MOL
InChI Key	QKKQNWWTERHAMS-RXGHSYFKSA-N
Parent Compound	CHEMBL493657
Active Moiety	CHEMBL493657

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

556.5

MW (Da)

2.59

ALogP

HBA

HBD

98.7

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.48	6.98	33.0	2
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	6.3	6.3	500.0	1
KCL-22 CHEMBL4296452	IC50	6.11	6.11	770.0	1
SH-SY5Y CHEMBL614910	IC50	4.01	4.01	97600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	33.0	nM	7.48	Inhibition of pig GSK3alpha/beta	18816110
Unchecked	IC50	=	330.0	nM	6.48	Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli	18816110
Cyclin-dependent kinase 1/cyclin B1	IC50	=	500.0	nM	6.3	Inhibition of CDK1/cyclin B	18816110
KCL-22	IC50	=	770.0	nM	6.11	Cytotoxicity against human KCL22 cells harboring ABL1 T315I mutant assessed as r...	27726390
SH-SY5Y	IC50	=	97600.0	nM	4.01	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	No relevant target	3
18816110	10.1021/jm800648y	Unchecked	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