Compound Detail

CHEMBL187139

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COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL187139
Phase	Preclinical
Structure Type	MOL
InChI Key	GJYVLTPTDBQQCY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.4

MW (Da)

3.97

ALogP

HBA

HBD

86.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug Chemical Probe

IC50 10 meas. best 8.4

Ki 2 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	8.4	7.6667	4.0	3
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.89	7.3533	13.0	3
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.34	7.17	46.0	2
Serine/threonine-protein kinase 16 CHEMBL3938	IC50	6.78	6.78	167.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.72	6.72	190.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	6.44	6.44	363.0	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.1	6.1	790.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK2	IC50	=	4.0	nM	8.4	Inhibition of human CLK2	34519506
Dual specificity protein kinase CLK1	IC50	=	13.0	nM	7.89	Inhibition of human CLK1	34519506
Dual specificity protein kinase CLK2	IC50	=	36.0	nM	7.44	Affinity Biochemical interaction (Binding assays (Luceome Biotechniology)) EUB00...	-
Dual specificity protein kinase CLK1	IC50	=	41.0	nM	7.39	Affinity Biochemical interaction (Binding assays (Luceome Biotechniology)) EUB00...	-
Dual specificity protein kinase CLK4	IC50	=	46.0	nM	7.34	Inhibition of human CLK4	34519506
Dual specificity protein kinase CLK2	IC50	=	70.0	nM	7.16	Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000...	-
Dual specificity protein kinase CLK4	IC50	=	100.0	nM	7.0	Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000...	-
Dual specificity protein kinase CLK1	IC50	=	165.0	nM	6.78	Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000...	-
Serine/threonine-protein kinase 16	IC50	=	167.0	nM	6.78	Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000724a STK16	-
Glycogen synthase kinase-3 beta	Ki	=	190.0	nM	6.72	Binding affinity for human glycogen synthase kinase 3 beta	15341487
Dual specificity protein kinase CLK3	IC50	=	363.0	nM	6.44	Inhibition of human CLK3	34519506
Cyclin-dependent kinase 2	Ki	=	790.0	nM	6.1	Binding affinity for human cyclin-dependent kinase 2	15341487

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	U2OS	346
-	10.6019/CHEMBL4689842	HEK-293T	344
-	10.6019/CHEMBL4689842	Fibroblast	344
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724696	U2OS	8
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
-	10.6019/CHEMBL5212743	Homeodomain-interacting protein kinase 1	2
-	10.6019/CHEMBL5212743	Homeodomain-interacting protein kinase 2	2
-	10.6019/CHEMBL5212743	Serine/threonine-protein kinase 16	2
-	10.6019/CHEMBL5060014	Cyclin-dependent kinase 2	1
-	10.1021/acschembio.2c00877	Colon organoid	1
-	10.6019/CHEMBL5210121	Dual specificity protein kinase CLK2	1
-	10.6019/CHEMBL5060014	Glycogen synthase kinase-3 beta	1
-	10.6019/CHEMBL5060014	Fibroblast growth factor receptor 3	1
-	10.6019/CHEMBL5060014	Casein kinase I isoform delta	1
-	10.6019/CHEMBL5060014	Bromodomain-containing protein 4	1
-	10.6019/CHEMBL5060014	Aurora kinase A	1
15341487	10.1021/jm040063i	Cyclin-dependent kinase 4	1

Data from ChEMBL 36 via Core Engine