Compound Detail

CHEMBL5186093

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Nc1ccc2cc3cnccc3c([N+](=O)[O-])c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5186093
Phase	Preclinical
Structure Type	MOL
InChI Key	OPIMPFVNTDPVQW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

240.2

MW (Da)

2.27

ALogP

HBA

HBD

94.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 5 meas. best 6.7

IC50 5 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase haspin CHEMBL1075163	IC50	8.52	8.52	3.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	7.7	7.7	20.0	1
Unchecked CHEMBL612545	IC50	7.62	7.62	24.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	7.06	7.06	87.0	1
HCT-116 CHEMBL394	EC50	6.7	6.7	200.0	1
SH-SY5Y CHEMBL614910	EC50	6.7	6.7	200.0	1
U2OS CHEMBL615023	EC50	6.52	6.52	300.0	1
TERT-RPE1 CHEMBL615013	EC50	6.4	6.4	400.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.38	6.38	418.0	1
HBL-100 CHEMBL614811	EC50	6.1	6.1	800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase haspin	IC50	=	3.0	nM	8.52	Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacter...	35447555
Dual specificity protein kinase CLK1	IC50	=	20.0	nM	7.7	Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as...	35447555
Unchecked	IC50	=	24.0	nM	7.62	Inhibition of human recombinant CDK9 expressed in baculovirus insect Sf9 cells u...	35447555
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	87.0	nM	7.06	Inhibition of recombinant rat DYRK1A (1 to 499 residues ) expressed in bacterial...	35447555
HCT-116	EC50	=	200.0	nM	6.7	Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability...	35447555
SH-SY5Y	EC50	=	200.0	nM	6.7	Cytotoxicity against human SH-SY5Y cells assessed as reduction in cell viability...	35447555
U2OS	EC50	=	300.0	nM	6.52	Cytotoxicity against human U2OS cells assessed as reduction in cell viability me...	35447555
TERT-RPE1	EC50	=	400.0	nM	6.4	Cytotoxicity against human TERT-RPE1 cells assessed as reduction in cell viabili...	35447555
Glycogen synthase kinase-3 beta	IC50	=	418.0	nM	6.38	Inhibition of human recombinant GSK3beta expressed in baculovirus in Sf9 insect ...	35447555
HBL-100	EC50	=	800.0	nM	6.1	Cytotoxicity against human HBL-100 cells assessed as reduction in cell viability...	35447555

PubMed	DOI	Target Context	# Activities
35447555	10.1016/j.ejmech.2022.114369	Serine/threonine-protein kinase haspin	3
35447555	10.1016/j.ejmech.2022.114369	Dual specificity protein kinase CLK1	2
35447555	10.1016/j.ejmech.2022.114369	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	2
35447555	10.1016/j.ejmech.2022.114369	Unchecked	2
35447555	10.1016/j.ejmech.2022.114369	Glycogen synthase kinase-3 beta	2
35447555	10.1016/j.ejmech.2022.114369	U2OS	2
35447555	10.1016/j.ejmech.2022.114369	HCT-116	2
35447555	10.1016/j.ejmech.2022.114369	Cyclin-dependent kinase 5/CDK5 activator 1	1
35447555	10.1016/j.ejmech.2022.114369	CDK9/cyclin T1	1
35447555	10.1016/j.ejmech.2022.114369	Casein kinase I isoform epsilon	1
35447555	10.1016/j.ejmech.2022.114369	Serine/threonine-protein kinase pim-1	1
35447555	10.1016/j.ejmech.2022.114369	Tyrosine-protein kinase ABL1	1
35447555	10.1016/j.ejmech.2022.114369	Tyrosine-protein kinase JAK3	1
35447555	10.1016/j.ejmech.2022.114369	TERT-RPE1	1
35447555	10.1016/j.ejmech.2022.114369	HBL-100	1
35447555	10.1016/j.ejmech.2022.114369	SH-SY5Y	1

Data from ChEMBL 36 via Core Engine