Compound Detail

CHEMBL4779592

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NC(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4779592
Phase	Preclinical
Structure Type	MOL
InChI Key	DDGITCXOHBVIFI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.5

MW (Da)

3.36

ALogP

HBA

HBD

129.9

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	EC50	9.0	9.0	1.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	EC50	9.0	9.0	1.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	EC50	7.96	7.96	11.0	1
Unchecked CHEMBL612545	EC50	7.89	6.77	13.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	1.0	nM	9.0	Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su...	-
Dual specificity protein kinase CLK2	EC50	=	1.0	nM	9.0	Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst...	-
Dual specificity protein kinase CLK3	EC50	=	11.0	nM	7.96	Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs...	-
Unchecked	EC50	=	13.0	nM	7.89	Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera...	-
Unchecked	EC50	=	2224.8	nM	5.65	Inhibition of IL1-beta induced MMP3 expression levels in human chondrocytes asse...	-

Data from ChEMBL 36 via Core Engine