Compound Detail

CHEMBL1774309

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COc1ccc(Sc2cccc(CN(C)c3cc(C(=O)O)nc4cc(Cl)cc(Cl)c34)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1774309
Phase	Preclinical
Structure Type	MOL
InChI Key	FUUIYLWURGZBJB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

499.4

MW (Da)

7.04

ALogP

HBA

HBD

62.7

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H20Cl2N2O3S
MW	499.42
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-1.20

Activity Summary

IC50 10 meas. best 6.07

Ki 1 meas. best 5.26

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215	IC50	6.07	5.675	850.0	2
Prostaglandin E synthase CHEMBL5658	IC50	5.52	5.52	3000.0	1
Lysine-specific demethylase 5A CHEMBL2424504	IC50	5.42	5.42	3800.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	Ki	5.26	5.26	5530.0	1
Protein phosphatase 1A CHEMBL2437	IC50	4.68	4.68	21000.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	4.41	4.41	38800.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	4.29	4.29	50700.0	1
Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628	IC50	4.22	4.22	60600.0	1
Tyrosine-protein phosphatase non-receptor type 9 CHEMBL6117	IC50	4.18	4.18	66100.0	1
Protein phosphatase 1G CHEMBL3351199	IC50	4.13	4.13	74800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	850.0	nM	6.07	Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition ...	21466167
Prostaglandin E synthase	IC50	=	3000.0	nM	5.52	Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition ...	21466167
Lysine-specific demethylase 5A	IC50	=	3800.0	nM	5.42	Inhibition of KDM5A (unknown origin) using substrate peptide/ascorbate/2-OG/ Fe(...	27020306
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	5200.0	nM	5.28	Inhibition of human recombinant 5-LO in cell-free system assessed as inhibition ...	21466167
Tyrosine-protein phosphatase non-receptor type 22	Ki	=	5530.0	nM	5.26	Competitive inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic d...	25372368
Protein phosphatase 1A	IC50	=	21000.0	nM	4.68	Inhibition of PPM1A (unknown origin) assessed as reduction in pNPP hydrolysis	25372368
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	38800.0	nM	4.41	Inhibition of PTP1B (unknown origin) assessed as reduction in pNPP hydrolysis	25372368
Dual specificity protein phosphatase 3	IC50	=	50700.0	nM	4.29	Inhibition of VHR (unknown origin) assessed as reduction in pNPP hydrolysis	25372368
Tyrosine-protein phosphatase non-receptor type 5	IC50	=	60600.0	nM	4.22	Inhibition of STEP (unknown origin) assessed as reduction in pNPP hydrolysis	25372368
Tyrosine-protein phosphatase non-receptor type 9	IC50	=	66100.0	nM	4.18	Inhibition of MEG2 (unknown origin) assessed as reduction in pNPP hydrolysis	25372368
Protein phosphatase 1G	IC50	=	74800.0	nM	4.13	Inhibition of PPM1G (unknown origin) assessed as reduction in pNPP hydrolysis	25372368

Literature References

PubMed	DOI	Target Context	# Activities
21466167	10.1021/jm101309g	Polyunsaturated fatty acid 5-lipoxygenase	6
25372368	10.1021/jm500692u	Tyrosine-protein phosphatase non-receptor type 22	4
21466167	10.1021/jm101309g	Prostaglandin E synthase	3
25372368	10.1021/jm500692u	Tyrosine-protein phosphatase non-receptor type 18	1
25372368	10.1021/jm500692u	Tyrosine-protein phosphatase non-receptor type 5	1
25372368	10.1021/jm500692u	Tyrosine-protein phosphatase non-receptor type 9	1
25372368	10.1021/jm500692u	Tyrosine-protein phosphatase non-receptor type 1	1
25372368	10.1021/jm500692u	Dual specificity protein phosphatase 3	1
25372368	10.1021/jm500692u	Protein phosphatase Slingshot homolog 2	1
25372368	10.1021/jm500692u	Protein phosphatase 1A	1
25372368	10.1021/jm500692u	Protein phosphatase 1G	1
25372368	10.1021/jm500692u	Unchecked	1
27020306	10.1016/j.bmcl.2016.03.048	Lysine-specific demethylase 5A	1

Data from ChEMBL 36 via Core Engine