Compound Detail

CHEMBL2321945

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O=C1Nc2c(Br)cccc2/C1=C1/Nc2cc(C(=O)O)ccc2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2321945
Phase	Preclinical
Structure Type	MOL
InChI Key	VTECSBXIMQZMQA-OWBHPGMISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.2

MW (Da)

3.12

ALogP

HBA

HBD

95.5

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.89	5.89	1300.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	5.89	5.89	1300.0	1
Casein kinase I isoform alpha CHEMBL1781858	IC50	5.03	5.03	9300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	1300.0	nM	5.89	Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli us...	23336033
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	1300.0	nM	5.89	Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli usi...	23336033
Casein kinase I isoform alpha	IC50	=	9300.0	nM	5.03	Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate	23336033

PubMed	DOI	Target Context	# Activities
24697244	10.1021/jm401740w	Polyunsaturated fatty acid 5-lipoxygenase	2
23336033	10.1021/ml300207a	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
23336033	10.1021/ml300207a	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
23336033	10.1021/ml300207a	Casein kinase I isoform alpha	1
23336033	10.1021/ml300207a	Glycogen synthase kinase 3 beta	1
23336033	10.1021/ml300207a	Cyclin-dependent kinase 5	1

Data from ChEMBL 36 via Core Engine