Compound Detail

CHEMBL280317

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CS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL280317
Phase	Preclinical
Structure Type	MOL
InChI Key	XEOVWJYINDYNSM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.4

MW (Da)

4.35

ALogP

HBA

HBD

75.7

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.4

Kd 4 meas. best 7.96

Ki 2 meas. best 7.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Streptavidin CHEMBL1075026	Kd	7.96	7.96	11.0	1
Mitogen-activated protein kinase 14 CHEMBL260	Kd	7.96	7.96	11.0	1
Casein kinase I isoform delta CHEMBL2828	Ki	7.41	7.41	39.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	7.4	7.4	40.0	1
Mitogen-activated protein kinase 11 CHEMBL3961	IC50	7.4	7.4	40.0	1
Casein kinase I isoform epsilon CHEMBL4937	Kd	7.0	7.0	100.0	1
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215	IC50	6.7	6.7	200.0	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.19	6.19	650.0	1
Casein kinase I isoform alpha-like CHEMBL5520	Kd	5.77	5.77	1700.0	1
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	4.62	4.62	24000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	Kd	=	11.0	nM	7.96	Binding affinity to p38alpha MAP kinase (unknown origin) by NMR analysis	24913411
Streptavidin	Kd	=	11.0	nM	7.96	Binding affinity to Streptomyces avidinii streptavidin by NMR analysis	24913411
Casein kinase I isoform delta	Ki	=	39.0	nM	7.41	Binding affinity to CK1delta (unknown origin)	34818008
Mitogen-activated protein kinase 14	IC50	=	40.0	nM	7.4	Inhibition of P38alphaMAPK (unknown origin)	34818008
Mitogen-activated protein kinase 11	IC50	=	40.0	nM	7.4	Inhibition of P38betaMAPK (unknown origin)	34818008
Casein kinase I isoform epsilon	Kd	=	100.0	nM	7.0	Binding affinity to CK1epsilon (unknown origin)	34818008
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	200.0	nM	6.7	Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human m...	-
Casein kinase I isoform alpha	Ki	=	650.0	nM	6.19	Binding affinity to CK1a1 (unknown origin)	34818008
Casein kinase I isoform alpha-like	Kd	=	1700.0	nM	5.77	Binding affinity to CK1a1L (unknown origin)	34818008
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	24000.0	nM	4.62	Inhibitory activity against 5-lipoxygenase enzyme from RBL-1 cells	-

PubMed	DOI	Target Context	# Activities
34818008	10.1021/acs.jmedchem.1c01173	Cardiac muscle cell	6
34818008	10.1021/acs.jmedchem.1c01173	Unchecked	5
-	10.1016/0960-894X(95)00189-Z	Polyunsaturated fatty acid 5-lipoxygenase	2
24913411	10.1021/jm500325k	Mitogen-activated protein kinase 14	1
24913411	10.1021/jm500325k	Streptavidin	1
34818008	10.1021/acs.jmedchem.1c01173	Mitogen-activated protein kinase 14	1
34818008	10.1021/acs.jmedchem.1c01173	Mitogen-activated protein kinase 11	1
34818008	10.1021/acs.jmedchem.1c01173	Casein kinase I isoform alpha	1
34818008	10.1021/acs.jmedchem.1c01173	Casein kinase I isoform alpha-like	1
34818008	10.1021/acs.jmedchem.1c01173	Casein kinase I isoform delta	1
34818008	10.1021/acs.jmedchem.1c01173	Casein kinase I isoform epsilon	1

Data from ChEMBL 36 via Core Engine