Compound Detail

CHEMBL408982

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CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL408982
Phase	Preclinical
Structure Type	MOL
InChI Key	BGVLELSCIHASRV-QPEQYQDCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

249.3

MW (Da)

3.06

ALogP

HBA

HBD

29.5

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C13H15NO2S
MW	249.34
Aromatic Rings	1
Heavy Atoms	17
NP-Likeness	-0.85

Activity Summary

IC50 31 meas. best 7.92

Kd 19 meas. best 7.92

EC50 1 meas. best 5.18

Ki 1 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL1075280	Ki	8.0	8.0	10.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL4750	IC50	7.92	7.92	12.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.92	6.735	12.0	8
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	7.92	7.92	12.0	2
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	7.82	7.82	15.0	5
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.77	7.4733	17.0	6
Dual specificity protein kinase CLK2 CHEMBL4225	Kd	7.72	7.37	19.0	2
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	7.72	7.72	19.0	1
Unchecked CHEMBL612545	IC50	7.7	7.2	20.0	2
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	7.7	7.7	20.0	3
Dual specificity protein kinase CLK4 CHEMBL4203	Kd	7.52	7.52	30.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Kd	6.89	6.89	130.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Kd	6.89	6.89	130.0	1
Casein kinase I isoform delta CHEMBL2828	Kd	6.82	6.82	150.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	6.7	6.7	200.0	3
Casein kinase I isoform gamma-2 CHEMBL2543	Kd	6.57	6.57	270.0	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Kd	6.55	6.55	280.0	1
Casein kinase I isoform gamma-3 CHEMBL5084	Kd	6.54	6.54	290.0	1
Mitogen-activated protein kinase kinase kinase 19 CHEMBL6191	Kd	6.54	6.54	290.0	1
Casein kinase I isoform epsilon CHEMBL4937	Kd	6.52	6.52	300.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	Kd	5.52	5.52	3000.0	1
Bromodomain-containing protein 7 CHEMBL3085622	Kd	5.38	5.36	4200.0	2
Unchecked CHEMBL612545	EC50	5.18	5.18	6600.0	1
Bromodomain-containing protein 9 CHEMBL3108640	Kd	5.1	4.95	8000.0	2
Plasmodium falciparum CHEMBL364	IC50	4.9	4.9	12589.2	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	Ki	=	10.0	nM	8.0	Inhibition of mouse Clk1	18077363
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	12.0	nM	7.92	Binding affinity to DYRK1A (unknown origin) assessed as dissociation constant	35863237
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	12.0	nM	7.92	Binding affinity to Dyrk1A assessed as dissociation constant	19837585
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	12.0	nM	7.92	Inhibition of Dyrk1A kinase	21450467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	12.0	nM	7.92	Inhibition of mouse glutathione S-transferase-tagged Dyrk1A expressed in Escheri...	35635953
Dual specificity protein kinase CLK4	IC50	=	15.0	nM	7.82	Inhibition of GST-tagged recombinant mouse CLK4 expressed in Escherichia coli us...	35872347
Dual specificity protein kinase CLK4	IC50	=	15.0	nM	7.82	Inhibition of mouse glutathione S-transferase-tagged Clk4 expressed in Escherich...	35635953
Dual specificity protein kinase CLK4	IC50	=	15.0	nM	7.82	Inhibition of mouse Clk4	18077363
Dual specificity protein kinase CLK4	IC50	=	15.0	nM	7.82	Inhibition of mouse recombinant GST-tagged CLK4 expressed in Escherichia coli DH...	23642479
Dual specificity protein kinase CLK4	IC50	=	15.0	nM	7.82	Inhibition of GST-tagged mouse CLK4 expressed in Escherichia coli using NH2-RSPS...	28561591
Dual specificity protein kinase CLK1	IC50	=	17.0	nM	7.77	Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGS...	28692292
Dual specificity protein kinase CLK1	Kd	=	19.0	nM	7.72	Binding affinity to Clk1 assessed as dissociation constant	19837585
Dual specificity protein kinase CLK2	Kd	=	19.0	nM	7.72	Binding affinity to CLK2 (unknown origin) assessed as dissociation constant	35863237
Dual specificity protein kinase CLK1	IC50	=	20.0	nM	7.7	Inhibition of Clk1 (unknown origin) using synthetic peptide of SF2/ASF RS domain...	36780830
Dual specificity protein kinase CLK1	IC50	=	20.0	nM	7.7	Inhibition of mouse glutathione S-transferase-tagged Clk1 expressed in Escherich...	35635953
Dual specificity protein kinase CLK1	IC50	=	20.0	nM	7.7	Inhibition of mouse Clk1	18077363
Dual specificity protein kinase CLK1	IC50	=	20.0	nM	7.7	Inhibition of mouse recombinant GST-tagged CLK1 expressed in Escherichia coli DH...	23642479
Unchecked	IC50	=	20.0	nM	7.7	Inhibition of GST-tagged recombinant mouse CLK1/STY expressed in Escherichia col...	35872347
Dual specificity protein kinase CLK1	IC50	=	20.0	nM	7.7	Inhibition of CLK1 (unknown origin)	35364524
Dual specificity protein kinase CLK1	IC50	=	25.5	nM	7.59	Inhibition of CLK1 (unknown origin) preincubated with enzyme for 10 mins followe...	39041662

Literature References

PubMed	DOI	Target Context	# Activities
23398362	10.1042/bj20121418	cGMP-dependent protein kinase 1	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase Lck	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase HCK	4
23398362	10.1042/bj20121418	Cyclin-dependent kinase 5/CDK5 activator 1	4
23398362	10.1042/bj20121418	Serine/threonine-protein kinase mTOR	4
23398362	10.1042/bj20121418	Insulin receptor	4
23398362	10.1042/bj20121418	Protein kinase C beta type	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
23398362	10.1042/bj20121418	Insulin-like growth factor 1 receptor	4
32091206	10.1021/acs.jmedchem.9b01980	Bromodomain-containing protein 9	3
19734910	10.1038/nchembio.215	Plasmodium falciparum	3
25221649	10.1021/ml500059y	Unchecked	3
32091206	10.1021/acs.jmedchem.9b01980	Bromodomain-containing protein 7	3
18077363	10.1073/pnas.0708800104	Dual specificity protein kinase CLK1	3
23398362	10.1042/bj20121418	Inhibitor of nuclear factor kappa-B kinase subunit alpha	2
23398362	10.1042/bj20121418	Fibroblast growth factor receptor 3	2
23398362	10.1042/bj20121418	Tyrosine-protein kinase Fyn	2
23398362	10.1042/bj20121418	Ephrin type-A receptor 5	2
23398362	10.1042/bj20121418	Mitogen-activated protein kinase 10	2
18077363	10.1073/pnas.0708800104	Dual specificity protein kinase CLK2	2

Data from ChEMBL 36 via Core Engine