Compound Detail

CHEMBL4776499

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Cc1cncc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4776499
Phase	Preclinical
Structure Type	MOL
InChI Key	LIXXQBRPVXEVJX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.5

MW (Da)

4.57

ALogP

HBA

HBD

86.8

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 9.0

IC50 2 meas. best 7.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK2 CHEMBL4225	EC50	9.0	9.0	1.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	EC50	8.7	8.7	2.0	2
Proto-oncogene Wnt-1 CHEMBL1255129	IC50	7.23	7.23	59.0	1
Unchecked CHEMBL612545	EC50	7.23	6.875	59.0	2
Unchecked CHEMBL612545	IC50	6.58	6.58	265.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	EC50	6.45	6.45	352.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
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 tyrosine-phosphorylation-regulated kinase 1A	EC50	=	2.0	nM	8.7	Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	2.0	nM	8.7	DYRK1A activity assay: SH-SY5Y cells are cultured in DMEM/F-12 medium supplement...	-
Unchecked	EC50	=	59.0	nM	7.23	Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera...	-
Proto-oncogene Wnt-1	IC50	=	59.0	nM	7.23	Wnt activity assay: Reporter cell lines were generated by stably transducing cel...	-
Unchecked	IC50	=	265.0	nM	6.58	Inhibition of fibrosis: Each compound was dissolved in DMSO as a 10 mM stock and...	-
Unchecked	EC50	=	300.0	nM	6.52	Induction of chondrogenesis in human MSC assessed as incubated for 6 days by rho...	-
Dual specificity protein kinase CLK3	EC50	=	352.0	nM	6.45	Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs...	-

Data from ChEMBL 36 via Core Engine