Compound Detail

CHEMBL156887

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(NO)c1ccc(-c2cccc3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL156887
Phase	Preclinical
Structure Type	MOL
InChI Key	PKQVYJOPUCLLCD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

263.3

MW (Da)

3.63

ALogP

HBA

HBD

49.3

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.75

Ki 2 meas. best 5.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	6.75	6.7467	180.0	3
Histone deacetylase 8 CHEMBL3192	IC50	6.52	6.52	300.0	2
Peptidoglycan-N-acetylglucosamine deacetylase BC_1974 CHEMBL4295614	Ki	5.06	5.06	8700.0	1
Peptidoglycan-N-acetylglucosamine deacetylase BC_1974 CHEMBL4295614	IC50	4.36	4.36	43300.0	1
Histone deacetylase 6 CHEMBL1865	IC50	4.26	4.26	55000.0	1
Unchecked CHEMBL612545	IC50	4.26	4.26	55000.0	1
Peptidoglycan-N-acetylglucosamine deacetylase BC_1960 CHEMBL4295615	Ki	4.18	4.18	66000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	180.0	nM	6.75	In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia c...	2308149
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	180.0	nM	6.75	In vitro inhibitory activity against RBL-1 5-LO	3820229
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	181.97	nM	6.74	Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat baso...	2308149
Histone deacetylase 8	IC50	=	300.0	nM	6.52	Inhibition of human HDAC8 by [3H]acetyl histone peptide assay	17346959
Histone deacetylase 8	IC50	=	300.0	nM	6.52	Inhibition of HDAC8 (unknown origin) assessed as release of fluorogenic AMC pre-...	37429084
Peptidoglycan-N-acetylglucosamine deacetylase BC_1974	Ki	=	8700.0	nM	5.06	Competitive inhibition of recombinant Bacillus cereus BC1974 expressed in Escher...	29983281
Peptidoglycan-N-acetylglucosamine deacetylase BC_1974	IC50	=	43300.0	nM	4.36	Inhibition of recombinant Bacillus cereus BC1974 expressed in Escherichia coli u...	29983281
Histone deacetylase 6	IC50	=	55000.0	nM	4.26	Inhibition of human HDAC6 by [3H]acetyl histone peptide assay	17346959
Unchecked	IC50	=	55000.0	nM	4.26	Inhibition of HDAC6 (unknown origin) assessed as release of fluorogenic AMC pre-...	37429084
Peptidoglycan-N-acetylglucosamine deacetylase BC_1960	Ki	=	66000.0	nM	4.18	Competitive inhibition of recombinant Bacillus cereus BC1960 expressed in Escher...	29983281

PubMed	DOI	Target Context	# Activities
29983281	10.1016/j.bmc.2018.06.045	Bacillus cereus	7
29983281	10.1016/j.bmc.2018.06.045	Bacillus anthracis	7
29983281	10.1016/j.bmc.2018.06.045	Peptidoglycan-N-acetylglucosamine deacetylase BC_1974	4
2308149	10.1021/jm00165a017	Polyunsaturated fatty acid 5-lipoxygenase	2
17346959	10.1016/j.bmcl.2007.02.064	Unchecked	2
29983281	10.1016/j.bmc.2018.06.045	Peptidoglycan-N-acetylglucosamine deacetylase BC_1960	2
3820229	10.1021/jm00386a022	Polyunsaturated fatty acid 5-lipoxygenase	1
17346959	10.1016/j.bmcl.2007.02.064	Histone deacetylase 8	1
17346959	10.1016/j.bmcl.2007.02.064	Histone deacetylase 1	1
17346959	10.1016/j.bmcl.2007.02.064	Histone deacetylase 6	1
29983281	10.1016/j.bmc.2018.06.045	Unchecked	1
37429084	10.1016/j.ejmech.2023.115594	Histone deacetylase 1	1
37429084	10.1016/j.ejmech.2023.115594	Unchecked	1
37429084	10.1016/j.ejmech.2023.115594	Histone deacetylase 8	1

Data from ChEMBL 36 via Core Engine