Compound Detail

CHEMBL4090770

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CC[C@@H](CO)Nc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4090770
Phase	Preclinical
Structure Type	MOL
InChI Key	HMMICWRUNSZYCJ-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

321.4

MW (Da)

3.06

ALogP

HBA

HBD

78.2

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H19N5O
MW	321.38
Aromatic Rings	4
Heavy Atoms	24
NP-Likeness	-1.16

Activity Summary

IC50 21 meas. best 7.01

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.01	5.638	98.0	10
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	6.68	6.68	210.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	6.57	6.57	270.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.46	6.46	350.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.42	6.42	380.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.02	6.02	960.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.75	5.75	1800.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	5.66	5.66	2200.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	5.55	5.55	2800.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.51	5.51	3100.0	1
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	4.68	4.68	21000.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	4.39	4.39	41000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	98.0	nM	7.01	Inhibition of recombinant Leishmania donovani DYRK1B expressed in Escherichia co...	27721154
Dual specificity protein kinase CLK4	IC50	=	210.0	nM	6.68	Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK1	IC50	=	270.0	nM	6.57	Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	350.0	nM	6.46	Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	380.0	nM	6.42	Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli u...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	960.0	nM	6.02	Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ...	27721154
Unchecked	IC50	=	1100.0	nM	5.96	Inhibition of recombinant Giardia lamblia CLK expressed in Escherichia coli usin...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	1800.0	nM	5.75	Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli u...	27721154
Dual specificity protein kinase CLK2	IC50	=	2200.0	nM	5.66	Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us...	27721154
Unchecked	IC50	=	2200.0	nM	5.66	Inhibition of recombinant Plasmodium falciparum CLK1 expressed in Escherichia co...	27721154
Unchecked	IC50	=	2700.0	nM	5.57	Inhibition of M-phase starfish oocytes CDK1/cyclin B after 30 mins by [gamma-33P...	27721154
Unchecked	IC50	=	2700.0	nM	5.57	Inhibition of porcine brain GSK-3 using GS-1 as substrate after 30 mins by [gamm...	27721154
CDK9/cyclin T1	IC50	=	2800.0	nM	5.55	Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CD...	27721154
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	3100.0	nM	5.51	Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based s...	27721154
Unchecked	IC50	=	3100.0	nM	5.51	Inhibition of recombinant Cryptosporidium parvum CLK1 expressed in Escherichia c...	27721154
Unchecked	IC50	=	3900.0	nM	5.41	Inhibition of recombinant Leishmania major DYRK2 expressed in Escherichia coli u...	27721154
Unchecked	IC50	=	4100.0	nM	5.39	Inhibition of recombinant Toxoplasma Gondii CLK expressed in Escherichia coli us...	27721154
Unchecked	IC50	=	5000.0	nM	5.3	Inhibition of porcine brain CK1delta/epsilon using CKS as substrate after 30 min...	27721154
Unchecked	IC50	=	10000.0	nM	5.0	Inhibition of recombinant Leishmania major CLK expressed in Escherichia coli usi...	27721154
Dual specificity protein kinase CLK3	IC50	=	21000.0	nM	4.68	Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli us...	27721154

Literature References

PubMed	DOI	Target Context	# Activities
27721154	10.1016/j.ejmech.2016.09.064	Unchecked	14
27721154	10.1016/j.ejmech.2016.09.064	Leishmania amazonensis	3
27721154	10.1016/j.ejmech.2016.09.064	SH-SY5Y	2
27721154	10.1016/j.ejmech.2016.09.064	CDK2/Cyclin A2	1
27721154	10.1016/j.ejmech.2016.09.064	Cyclin-dependent kinase 5/CDK5 activator 1	1
27721154	10.1016/j.ejmech.2016.09.064	CDK9/cyclin T1	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity protein kinase CLK1	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity protein kinase CLK2	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity protein kinase CLK3	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity protein kinase CLK4	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity tyrosine-phosphorylation-regulated kinase 3	1

Data from ChEMBL 36 via Core Engine