Compound Detail

CHEMBL4644916

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CCCCNC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4644916
Phase	Preclinical
Structure Type	MOL
InChI Key	GQQAKEHCSMJAKS-UAPYVXQJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

544.5

MW (Da)

6.37

ALogP

HBA

HBD

90.4

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 10.12

EC50 1 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	10.12	10.12	0.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	EC50	8.52	8.52	3.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Kd	7.92	7.92	12.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	0.075	nM	10.12	Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues...	31757680
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	3.0	nM	8.52	Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Reni...	31757680
Maternal embryonic leucine zipper kinase	Kd	=	12.0	nM	7.92	Binding affinity to wild-type human full length MELK (M1 to V651 residues) expre...	31757680

PubMed	DOI	Target Context	# Activities
31757680	10.1016/j.bmc.2019.115193	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	2
31757680	10.1016/j.bmc.2019.115193	HEK-293T	1
31757680	10.1016/j.bmc.2019.115193	Unchecked	1
31757680	10.1016/j.bmc.2019.115193	Maternal embryonic leucine zipper kinase	1

Data from ChEMBL 36 via Core Engine