Compound Detail

CHEMBL4753134

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O=C1CCc2cccc(c2)-c2cncc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4753134
Phase	Preclinical
Structure Type	MOL
InChI Key	PPVASYJRWJUURU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.5

MW (Da)

5.11

ALogP

HBA

HBD

112.2

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 8 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	EC50	9.0	9.0	1.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	EC50	8.7	8.7	2.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	EC50	8.0	8.0	10.0	2
Dual specificity protein kinase CLK3 CHEMBL4226	EC50	7.54	7.54	29.0	1
Unchecked CHEMBL612545	EC50	7.3	6.7033	50.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	EC50	=	1.0	nM	9.0	Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ...	-
Dual specificity protein kinase CLK2	EC50	=	2.0	nM	8.7	Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	10.0	nM	8.0	Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	10.0	nM	8.0	Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt...	-
Dual specificity protein kinase CLK3	EC50	=	29.0	nM	7.54	Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs...	-
Unchecked	EC50	=	50.0	nM	7.3	Induction of chondrogenesis in human MSC assessed as incubated for 6 days by rho...	-
Unchecked	EC50	=	51.8	nM	7.29	Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera...	-
Unchecked	EC50	=	3000.0	nM	5.52	Inhibition of IL1-beta induced MMP3 expression levels in human chondrocytes asse...	-

Data from ChEMBL 36 via Core Engine