Compound Detail

CHEMBL1316316

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COc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1316316
Phase	Preclinical
Structure Type	MOL
InChI Key	HPRFQHGWMAWFQS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

303.3

MW (Da)

1.86

ALogP

HBA

HBD

87.2

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222	IC50	5.61	5.5867	2481.0	3
Interleukin-8 CHEMBL2157	IC50	5.5	5.5	3130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	2481.0	nM	5.61	PUBCHEM_BIOASSAY: SAR analysis of NF-kB dependent luciferase using DAP as an ind...	-
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	2650.0	nM	5.58	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of...	-
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	2700.0	nM	5.57	Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in...	22003428
Interleukin-8	IC50	=	3130.0	nM	5.5	PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD...	-

PubMed	DOI	Target Context	# Activities
22003428	10.1021/ml200158b	Nucleotide-binding oligomerization domain-containing protein 1	1
22003428	10.1021/ml200158b	Nucleotide-binding oligomerization domain-containing protein 2	1
22003428	10.1021/ml200158b	Unchecked	1
22003428	10.1021/ml200158b	HEK-293T	1

Data from ChEMBL 36 via Core Engine