Compound Detail

CHEMBL4751301

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cn1ncc(-c2ccc3cnc(NC(=O)C4CCN(C(=O)c5ccccc5)CC4)cc3c2)c1CN1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4751301
Phase	Preclinical
Structure Type	MOL
InChI Key	KQQQNQDIZDSYPM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

536.7

MW (Da)

5.11

ALogP

HBA

HBD

83.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C32H36N6O2
MW	536.68
Aromatic Rings	4
Heavy Atoms	40
NP-Likeness	-1.42

Activity Summary

EC50 17 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	EC50	8.52	8.495	3.0	6
Dual specificity protein kinase CLK2 CHEMBL4225	EC50	8.15	8.15	7.0	1
Glycogen synthase kinase-3 beta CHEMBL262	EC50	8.0	8.0	10.0	5
Unchecked CHEMBL612545	EC50	7.46	6.805	35.0	2
Dual specificity protein kinase CLK3 CHEMBL4226	EC50	6.5	6.5	318.0	1
Proto-oncogene Wnt-1 CHEMBL1255129	EC50	6.15	6.15	706.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	3.0	nM	8.52	Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	3.2	nM	8.49	The screening assay for DYRK1A kinase activity : Each compound was dissolved in ...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	3.2	nM	8.49	The screening assay for DYRK1A kinase activity: Each compound was dissolved in D...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	3.2	nM	8.49	Z-lyte Assay : The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-ly...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	3.2	nM	8.49	Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	3.2	nM	8.49	DYRK1A Kinase Activity Assay: Each compound was dissolved in DMSO as a 10 mM sto...	-
Dual specificity protein kinase CLK2	EC50	=	7.0	nM	8.15	Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst...	-
Glycogen synthase kinase-3 beta	EC50	=	10.0	nM	8.0	The screening assay for GSK3beta kinase activity: Each compound is dissolved in ...	-
Glycogen synthase kinase-3 beta	EC50	=	10.0	nM	8.0	GSK3B Kinase Assay: The GSK3B kinase assay is run using the Ser/Thr 09 peptide Z...	-
Glycogen synthase kinase-3 beta	EC50	=	10.0	nM	8.0	Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ...	-
Glycogen synthase kinase-3 beta	EC50	=	10.0	nM	8.0	Z-lyte Assay: GSK3B: This is a non-radioactive assay using fluorescence resonanc...	-
Glycogen synthase kinase-3 beta	EC50	=	10.0	nM	8.0	The screening for GSK3beta kinase activity: Each compound is dissolved in DMSO a...	-
Unchecked	EC50	=	35.0	nM	7.46	Inhibition of IL1-beta induced MMP3 expression levels in human chondrocytes asse...	-
Dual specificity protein kinase CLK3	EC50	=	318.0	nM	6.5	Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs...	-
Unchecked	EC50	=	705.7	nM	6.15	Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera...	-
Proto-oncogene Wnt-1	EC50	=	706.0	nM	6.15	The screening assay for Wnt activity: The screening assay for Wnt activity is de...	-
Proto-oncogene Wnt-1	EC50	=	706.0	nM	6.15	The screening assay for Wnt activity: SW480 colon carcinoma cells were transduce...	-

Data from ChEMBL 36 via Core Engine