Compound Detail

CHEMBL5179916

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COc1ccc(/C=C2\N=C(Nc3ccccc3)NC2=O)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5179916
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTRPXSAPSNQEEK-LCYFTJDESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

309.3

MW (Da)

2.34

ALogP

HBA

HBD

83.0

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 5.72

EC50 1 meas. best 5.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	5.72	5.72	1900.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	5.7	5.7	2000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.68	5.68	2100.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.62	5.62	2400.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	5.55	5.55	2800.0	1
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	5.4	5.4	4000.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	5.37	5.37	4300.0	1
HT-22 CHEMBL614316	EC50	5.25	5.25	5570.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase pim-1	IC50	=	1900.0	nM	5.72	Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	2000.0	nM	5.7	Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	2100.0	nM	5.68	Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	2400.0	nM	5.62	Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	2800.0	nM	5.55	Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli u...	34928152
Dual specificity protein kinase CLK4	IC50	=	4000.0	nM	5.4	Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi...	34928152
Dual specificity protein kinase CLK1	IC50	=	4300.0	nM	5.37	Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi...	34928152
HT-22	EC50	=	5570.0	nM	5.25	Neuroprotective activity against glutamate-induced cell death in mouse HT-22 cel...	34928152

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	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	Glycogen synthase 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