Compound Detail

CHEMBL5199422

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[2H]C1([2H])Oc2ccc(/C=C3\N=C(Nc4ccccc4)NC3=O)cc2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5199422
Phase	Preclinical
Structure Type	MOL
InChI Key	PGPHHJBZEGSUNE-AAMUNQNUSA-N
Parent Compound	CHEMBL1802358
Active Moiety	CHEMBL1802358

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

307.3

MW (Da)

2.35

ALogP

HBA

HBD

72.0

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H13N3O3
MW	309.32
Aromatic Rings	2
Heavy Atoms	23
NP-Likeness	-0.45

Activity Summary

IC50 11 meas. best 7.7

EC50 1 meas. best 5.31

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.7	7.7	20.0	1
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	7.54	7.54	29.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	7.46	7.46	35.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	7.4	7.4	40.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	7.2	7.2	63.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	6.77	6.77	170.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	6.4	6.4	400.0	1
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	6.3	6.3	500.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	6.12	6.12	750.0	1
Casein kinase 2 CHEMBL3832943	IC50	5.8	5.8	1600.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	5.68	5.68	2100.0	1
HT-22 CHEMBL614316	EC50	5.31	5.31	4900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	20.0	nM	7.7	Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u...	34928152
Dual specificity protein kinase CLK4	IC50	=	29.0	nM	7.54	Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	35.0	nM	7.46	Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us...	34928152
Dual specificity protein kinase CLK1	IC50	=	40.0	nM	7.4	Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	63.0	nM	7.2	Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli u...	34928152
Dual specificity protein kinase CLK2	IC50	=	170.0	nM	6.77	Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	400.0	nM	6.4	Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us...	34928152
Dual specificity protein kinase CLK3	IC50	=	500.0	nM	6.3	Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli usi...	34928152
Glycogen synthase kinase-3	IC50	=	750.0	nM	6.12	Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQpSEDEEE as...	34928152
Casein kinase 2	IC50	=	1600.0	nM	5.8	Inhibition of human recombinant CK2 using RRRDDDSDDD peptide as substrate incuba...	34928152
Serine/threonine-protein kinase pim-1	IC50	=	2100.0	nM	5.68	Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone...	34928152
HT-22	EC50	=	4900.0	nM	5.31	Neuroprotective activity against glutamate-induced cell death in mouse HT-22 cel...	34928152

Literature References

PubMed	DOI	Target Context	# Activities
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	2
34928152	10.1021/acs.jmedchem.1c01141	Unchecked	2
34928152	10.1021/acs.jmedchem.1c01141	Glycogen synthase kinase-3	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity protein kinase CLK4	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity protein kinase CLK3	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity protein kinase CLK1	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity protein kinase CLK2	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity tyrosine-phosphorylation-regulated kinase 3	1
34928152	10.1021/acs.jmedchem.1c01141	Serine/threonine-protein kinase pim-1	1
34928152	10.1021/acs.jmedchem.1c01141	Casein kinase 2	1
34928152	10.1021/acs.jmedchem.1c01141	HT-22	1
34928152	10.1021/acs.jmedchem.1c01141	Cannabinoid receptor 1	1
34928152	10.1021/acs.jmedchem.1c01141	ADMET	1

Data from ChEMBL 36 via Core Engine