Compound Detail

CHEMBL16828

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COc1c(C(C)(C)C)cc(-c2nnc(S)s2)cc1C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL16828
Phase	Preclinical
Structure Type	MOL
InChI Key	OOQUQJACOYHCKO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.5

MW (Da)

5.10

ALogP

HBA

HBD

35.0

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL4321	IC50	6.52	6.52	300.0	1
Cyclooxygenase CHEMBL2095157	IC50	6.46	6.46	350.0	1
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	6.04	6.04	920.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	5.82	5.82	1500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	300.0	nM	6.52	IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line	10197960
Cyclooxygenase	IC50	=	350.0	nM	6.46	Inhibition of prostaglandin G/H synthase by measuring the reduction of prostagla...	8478906
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	920.0	nM	6.04	Tested for inhibition of 5-LO by measuring the reduction of leukotriene B4 (LTB4...	8478906
Prostaglandin G/H synthase 2	IC50	=	1500.0	nM	5.82	Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)	10197960

PubMed	DOI	Target Context	# Activities
10197960	10.1021/jm980570y	Prostaglandin G/H synthase 2	2
10197960	10.1021/jm980570y	Prostaglandin G/H synthase 1	2
8478906	10.1021/jm00060a017	ADMET	1
8478906	10.1021/jm00060a017	Polyunsaturated fatty acid 5-lipoxygenase	1
8478906	10.1021/jm00060a017	Cyclooxygenase	1

Data from ChEMBL 36 via Core Engine