Compound Detail

CHEMBL1349996

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1349996
Phase	Preclinical
Structure Type	MOL
InChI Key	BGVLELSCIHASRV-NTUHNPAUSA-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

Kd 12 meas. best 7.12

Ki 4 meas. best 6.68

IC50 2 meas. best 5.57

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	7.12	7.12	75.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Kd	7.0	7.0	100.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	7.0	7.0	100.0	1
Casein kinase I isoform gamma-2 CHEMBL2543	Kd	7.0	7.0	100.0	1
Casein kinase I isoform delta CHEMBL2828	Kd	7.0	7.0	100.0	1
Casein kinase I isoform epsilon CHEMBL4937	Kd	7.0	7.0	100.0	1
Casein kinase I isoform gamma-3 CHEMBL5084	Kd	7.0	7.0	100.0	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Kd	7.0	7.0	100.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Kd	7.0	7.0	100.0	1
Mitogen-activated protein kinase kinase kinase 19 CHEMBL6191	Kd	7.0	7.0	100.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	Ki	6.68	6.68	210.0	1
Unchecked CHEMBL612545	Ki	6.5	6.335	320.0	2
Dual specificity protein kinase CLK3 CHEMBL4226	Kd	6.0	5.555	1000.0	2
DNA dC->dU-editing enzyme APOBEC-3A CHEMBL1741179	IC50	5.57	5.57	2690.0	1
DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217	IC50	5.54	5.54	2890.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	Ki	5.28	5.28	5200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	Kd	=	75.0	nM	7.12	Inhibition of CLK1 (H148 to I484 residues) (unknown origin) at 15 uM by isotherm...	32787076
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	100.0	nM	7.0	Binding affinity to DYRK1A (unknown origin)	32787076
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Kd	=	100.0	nM	7.0	Binding affinity to DYRK1B (unknown origin)	32787076
Serine/threonine-protein kinase pim-1	Kd	=	100.0	nM	7.0	Binding affinity to PIM1 (unknown origin)	32787076
Serine/threonine-protein kinase pim-3	Kd	=	100.0	nM	7.0	Binding affinity to PIM3 (unknown origin)	32787076
Casein kinase I isoform gamma-2	Kd	=	100.0	nM	7.0	Binding affinity to CSNK1G2 (unknown origin)	32787076
Casein kinase I isoform gamma-3	Kd	=	100.0	nM	7.0	Binding affinity to CSNK1G3 (unknown origin)	32787076
Casein kinase I isoform delta	Kd	=	100.0	nM	7.0	Binding affinity to CSNK1D (unknown origin)	32787076
Casein kinase I isoform epsilon	Kd	=	100.0	nM	7.0	Binding affinity to CSNK1E (unknown origin)	32787076
Mitogen-activated protein kinase kinase kinase 19	Kd	=	100.0	nM	7.0	Binding affinity to MAP3K19 (unknown origin)	32787076
Dual specificity protein kinase CLK1	Ki	=	210.0	nM	6.68	Inhibition of full length wild type CLK1 (unknown origin) expressed in HEK293 ce...	32787076
Unchecked	Ki	=	320.0	nM	6.5	Inhibition of recombinant CLK3 A319V mutant (unknown origin) using Ac-ERMRPRKRQG...	32787076
Unchecked	Ki	=	670.0	nM	6.17	Inhibition of CLK1 V324A mutant (unknown origin) expressed in HEK293 cells incub...	32787076
Dual specificity protein kinase CLK3	Kd	=	1000.0	nM	6.0	Binding affinity to CLK3 (unknown origin)	32787076
DNA dC->dU-editing enzyme APOBEC-3A	IC50	=	2690.0	nM	5.57	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deam...	-
DNA dC->dU-editing enzyme APOBEC-3G	IC50	=	2890.0	nM	5.54	PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitor...	-
Dual specificity protein kinase CLK3	Ki	=	5200.0	nM	5.28	Inhibition of recombinant CLK3 (unknown origin) using Ac-ERMRPRKRQGSVdP(Sox)G-NH...	32787076
Dual specificity protein kinase CLK3	Kd	=	7780.0	nM	5.11	Inhibition of CLK3 (R134 to T484 residues) (unknown origin) at 15 uM by isotherm...	32787076

Literature References

PubMed	DOI	Target Context	# Activities
32787076	10.1021/acs.jmedchem.0c00898	Unchecked	6
32787076	10.1021/acs.jmedchem.0c00898	Dual specificity protein kinase CLK1	4
32787076	10.1021/acs.jmedchem.0c00898	Dual specificity protein kinase CLK3	4
32787076	10.1021/acs.jmedchem.0c00898	Dual specificity protein kinase CLK4	2
32787076	10.1021/acs.jmedchem.0c00898	Serine/threonine-protein kinase pim-1	2
32787076	10.1021/acs.jmedchem.0c00898	Serine/threonine-protein kinase pim-3	2
32787076	10.1021/acs.jmedchem.0c00898	Dual specificity protein kinase CLK2	2
32787076	10.1021/acs.jmedchem.0c00898	Casein kinase I isoform epsilon	2
32787076	10.1021/acs.jmedchem.0c00898	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	2
32787076	10.1021/acs.jmedchem.0c00898	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
32787076	10.1021/acs.jmedchem.0c00898	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
32787076	10.1021/acs.jmedchem.0c00898	Casein kinase I isoform gamma-2	1
32787076	10.1021/acs.jmedchem.0c00898	Casein kinase I isoform gamma-3	1
32787076	10.1021/acs.jmedchem.0c00898	Casein kinase I isoform delta	1
32787076	10.1021/acs.jmedchem.0c00898	Mitogen-activated protein kinase kinase kinase 19	1

Data from ChEMBL 36 via Core Engine