Compound Detail

CHEMBL4749420

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Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)nccc5[nH]4)c3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4749420
Phase	Preclinical
Structure Type	MOL
InChI Key	MADKUCIXIPQQBS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.4

MW (Da)

4.81

ALogP

HBA

HBD

109.2

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	EC50	8.7	8.7	2.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	EC50	8.7	8.7	2.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	EC50	7.75	7.75	18.0	1
Unchecked CHEMBL612545	EC50	7.0	6.915	100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
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 protein kinase CLK2	EC50	=	2.0	nM	8.7	Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst...	-
Dual specificity protein kinase CLK3	EC50	=	18.0	nM	7.75	Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs...	-
Unchecked	EC50	=	100.0	nM	7.0	Induction of chondrogenesis in human MSC assessed as incubated for 6 days by rho...	-
Unchecked	EC50	=	146.3	nM	6.83	Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera...	-

Data from ChEMBL 36 via Core Engine