Compound Detail

CHEMBL6000877

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Cn1cc(-c2ccc3cnc(NC(=O)C4CCN(CCF)CC4)cc3c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6000877
Phase	Preclinical
Structure Type	MOL
InChI Key	HSJSUCJJFIJMAC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

381.5

MW (Da)

3.26

ALogP

HBA

HBD

63.0

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H24FN5O
MW	381.46
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.75

Activity Summary

EC50 12 meas. best 8.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	EC50	8.82	8.82	1.5	5
Glycogen synthase kinase-3 beta CHEMBL262	EC50	7.52	7.52	30.0	5
Proto-oncogene Wnt-1 CHEMBL1255129	EC50	6.13	6.13	735.0	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	=	1.5	nM	8.82	The screening assay for DYRK1A kinase activity : Each compound was dissolved in ...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	1.5	nM	8.82	The screening assay for DYRK1A kinase activity: Each compound was dissolved in D...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	1.5	nM	8.82	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	=	1.5	nM	8.82	Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	1.5	nM	8.82	DYRK1A Kinase Activity Assay: Each compound was dissolved in DMSO as a 10 mM sto...	-
Glycogen synthase kinase-3 beta	EC50	=	30.0	nM	7.52	The screening for GSK3beta kinase activity: Each compound is dissolved in DMSO a...	-
Glycogen synthase kinase-3 beta	EC50	=	30.0	nM	7.52	The screening assay for GSK3beta kinase activity: Each compound is dissolved in ...	-
Glycogen synthase kinase-3 beta	EC50	=	30.0	nM	7.52	Z-lyte Assay: GSK3B: This is a non-radioactive assay using fluorescence resonanc...	-
Glycogen synthase kinase-3 beta	EC50	=	30.0	nM	7.52	Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ...	-
Glycogen synthase kinase-3 beta	EC50	=	30.0	nM	7.52	GSK3B Kinase Assay: The GSK3B kinase assay is run using the Ser/Thr 09 peptide Z...	-
Proto-oncogene Wnt-1	EC50	=	735.0	nM	6.13	The screening assay for Wnt activity: The screening assay for Wnt activity is de...	-
Proto-oncogene Wnt-1	EC50	=	735.0	nM	6.13	The screening assay for Wnt activity: SW480 colon carcinoma cells were transduce...	-

Data from ChEMBL 36 via Core Engine