Compound Detail

CHEMBL15904

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CN1C(NC(=N)N)=NC(=O)/C1=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL15904
Phase	Preclinical
Structure Type	MOL
InChI Key	ODJUKFKDSPPDFS-UVTDQMKNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.5

MW (Da)

2.64

ALogP

HBA

HBD

114.8

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 1 CHEMBL2949	IC50	7.57	7.57	27.0	1
Prostaglandin G/H synthase 2 CHEMBL4321	IC50	6.12	6.12	750.0	1
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	5.89	5.89	1300.0	1
RBL-1 CHEMBL614772	IC50	5.89	5.785	1300.0	2
Prostaglandin G/H synthase 1 CHEMBL221	IC50	5.82	5.82	1500.0	1
Cyclooxygenase CHEMBL2095157	IC50	5.68	5.68	2100.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	4.09	4.09	81000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 1	IC50	=	27.0	nM	7.57	IC50 against ovine Prostaglandin G/H synthase 1	10197959
Prostaglandin G/H synthase 2	IC50	=	750.0	nM	6.12	IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell ...	10197959
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	1300.0	nM	5.89	Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated ...	8295221
RBL-1	IC50	=	1300.0	nM	5.89	Compound was tested for its inhibitory activity against LTB4 (5-LO) formation in...	-
Prostaglandin G/H synthase 1	IC50	=	1500.0	nM	5.82	IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma	10197959
Cyclooxygenase	IC50	=	2100.0	nM	5.68	Inhibition of prostaglandin G/H synthase in intact rat basophilic leukemia cells...	8295221
RBL-1	IC50	=	2100.0	nM	5.68	Compound was tested for its inhibitory activity against PGF-2 alpha (CO) formati...	-
Prostaglandin G/H synthase 2	IC50	=	81000.0	nM	4.09	IC50 against recombinant human Prostaglandin G/H synthase 2	10197959

PubMed	DOI	Target Context	# Activities
10197959	10.1021/jm9805081	Prostaglandin G/H synthase 2	2
10197959	10.1021/jm9805081	Prostaglandin G/H synthase 1	2
-	10.1016/S0960-894X(00)80051-7	RBL-1	2
8295221	10.1021/jm00028a017	Polyunsaturated fatty acid 5-lipoxygenase	1
8295221	10.1021/jm00028a017	Cyclooxygenase	1
8295221	10.1021/jm00028a017	Rattus norvegicus	1
-	10.1016/S0960-894X(00)80051-7	Rattus norvegicus	1
-	10.1016/S0960-894X(00)80051-7	Unchecked	1

Data from ChEMBL 36 via Core Engine