Compound Detail

CHEMBL3102950

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Oc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3102950
Phase	Preclinical
Structure Type	MOL
InChI Key	UUIPRATXTHJYHH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

302.3

MW (Da)

4.31

ALogP

HBA

HBD

69.1

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H14N2O2
MW	302.33
Aromatic Rings	4
Heavy Atoms	23
NP-Likeness	-0.10

Activity Summary

EC50 5 meas. best 5.96

IC50 5 meas. best 7.85

Ki 1 meas. best 8.64

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	Ki	8.64	8.64	2.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.85	7.85	14.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	7.82	7.82	15.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	7.64	7.505	23.1	2
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.78	6.78	166.0	1
Unchecked CHEMBL612545	EC50	5.96	5.585	1100.0	4
Dual specificity protein kinase CLK1 CHEMBL4224	EC50	4.32	4.32	48000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	2.3	nM	8.64	Competitive inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (...	24188002
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	14.0	nM	7.85	Inhibition of DYRK1A (unknown origin) using woodtide as substrate after 10 mins ...	28206758
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	15.0	nM	7.82	Inhibition of DYRK1B (unknown origin) using woodtide as substrate after 40 mins ...	28206758
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	23.1	nM	7.64	Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) ex...	24188002
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	43.0	nM	7.37	Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) ex...	24188002
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	166.0	nM	6.78	Inhibition of DYRK2 (unknown origin) using woodtide as substrate after 40 mins i...	28206758
Unchecked	EC50	=	1100.0	nM	5.96	Cytotoxicity against patient-derived WK1 cells assessed as reduction in cell via...	28206758
Unchecked	EC50	=	2000.0	nM	5.7	Cytotoxicity against patient-derived RN1 cells assessed as reduction in cell via...	28206758
Unchecked	EC50	=	4100.0	nM	5.39	Cytotoxicity against patient-derived SJH1 cells assessed as reduction in cell vi...	28206758
Unchecked	EC50	=	5100.0	nM	5.29	Cytotoxicity against patient-derived JK2 cells assessed as reduction in cell via...	28206758
Dual specificity protein kinase CLK1	EC50	=	48000.0	nM	4.32	Inhibition of CLK1 (unknown origin) using KKGRSRSRSRSRSR as substrate after 40 m...	28206758

Literature References

PubMed	DOI	Target Context	# Activities
28206758	10.1021/acs.jmedchem.6b01840	Unchecked	6
24188002	10.1021/jm401049v	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	3
24188002	10.1021/jm401049v	KB	2
24188002	10.1021/jm401049v	Unchecked	2
30401502	10.1016/j.bmc.2018.10.034	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	2
24188002	10.1021/jm401049v	High affinity nerve growth factor receptor	1
24188002	10.1021/jm401049v	Serine/threonine-protein kinase pim-1	1
24188002	10.1021/jm401049v	Glycogen synthase kinase-3 beta	1
24188002	10.1021/jm401049v	Mitogen-activated protein kinase 1	1
28206758	10.1021/acs.jmedchem.6b01840	Dual specificity protein kinase CLK1	1
28206758	10.1021/acs.jmedchem.6b01840	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
28206758	10.1021/acs.jmedchem.6b01840	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
28206758	10.1021/acs.jmedchem.6b01840	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1

Data from ChEMBL 36 via Core Engine