Compound Detail

CHEMBL4078550

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CC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4078550
Phase	Preclinical
Structure Type	MOL
InChI Key	PVFNDFZQGWYILU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.4

MW (Da)

4.56

ALogP

HBA

HBD

78.0

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 8 meas. best 6.05

IC50 3 meas. best 8.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	8.18	8.18	6.6	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	7.42	7.42	38.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.27	6.27	536.0	1
Unchecked CHEMBL612545	EC50	6.05	5.554	900.0	5
A 172 CHEMBL614512	EC50	5.8	5.8	1600.0	1
U-251 CHEMBL615022	EC50	5.8	5.8	1600.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	EC50	4.46	4.46	35000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	6.6	nM	8.18	Inhibition of DYRK1A (unknown origin) using woodtide as substrate after 10 mins ...	28206758
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	38.0	nM	7.42	Inhibition of DYRK1B (unknown origin) using woodtide as substrate after 40 mins ...	28206758
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	536.0	nM	6.27	Inhibition of DYRK2 (unknown origin) using woodtide as substrate after 40 mins i...	28206758
Unchecked	EC50	=	900.0	nM	6.05	Cytotoxicity against patient-derived WK1 cells assessed as reduction in cell via...	28206758
U-251	EC50	=	1600.0	nM	5.8	Cytotoxicity against human U251 cells assessed as reduction in cell viability af...	28206758
A 172	EC50	=	1600.0	nM	5.8	Cytotoxicity against human A172 cells assessed as reduction in cell viability af...	28206758
Unchecked	EC50	=	2100.0	nM	5.68	Anticlonogenic activity against patient-derived RN1 cells after 10 to 12 days by...	28206758
Unchecked	EC50	=	2100.0	nM	5.68	Cytotoxicity against patient-derived RN1 cells assessed as reduction in cell via...	28206758
Unchecked	EC50	=	5100.0	nM	5.29	Cytotoxicity against patient-derived SJH1 cells assessed as reduction in cell vi...	28206758
Unchecked	EC50	=	8600.0	nM	5.07	Cytotoxicity against patient-derived JK2 cells assessed as reduction in cell via...	28206758
Dual specificity protein kinase CLK1	EC50	=	35000.0	nM	4.46	Inhibition of CLK1 (unknown origin) using KKGRSRSRSRSRSR as substrate after 40 m...	28206758

PubMed	DOI	Target Context	# Activities
28206758	10.1021/acs.jmedchem.6b01840	Unchecked	13
28206758	10.1021/acs.jmedchem.6b01840	A 172	7
28206758	10.1021/acs.jmedchem.6b01840	U-251	7
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