Compound Detail

CHEMBL5084504

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Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5084504
Phase	Preclinical
Structure Type	MOL
InChI Key	DGTHPUFVPBPNPD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.4

MW (Da)

3.08

ALogP

HBA

HBD

95.6

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	9.0	9.0	1.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.89	7.495	13.0	2
Cyclin-dependent kinase 9 CHEMBL3116	IC50	6.5	6.5	314.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	1.0	nM	9.0	Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co...	33975430
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	13.0	nM	7.89	Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as c...	33975430
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	80.0	nM	7.1	Inhibition of wild type full length DYRK1A (unknown origin) in human U2OS cells ...	33975430
Cyclin-dependent kinase 9	IC50	=	314.0	nM	6.5	Inhibition of CDK9 (unknown origin) using Ulight-MBP as substrate and ATP as co-...	33975430

PubMed	DOI	Target Context	# Activities
33975430	10.1021/acs.jmedchem.1c00023	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	2
33975430	10.1021/acs.jmedchem.1c00023	Cyclin-dependent kinase 9	1
33975430	10.1021/acs.jmedchem.1c00023	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1

Data from ChEMBL 36 via Core Engine