Compound Detail

CHEMBL12302

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Cc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)on1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL12302
Phase	Preclinical
Structure Type	MOL
InChI Key	DHCYTSABKOYFHB-CMDGGOBGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

313.4

MW (Da)

5.45

ALogP

HBA

HBD

46.3

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclooxygenase CHEMBL2095157	IC50	5.82	5.82	1500.0	2
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	5.62	5.62	2400.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclooxygenase	IC50	=	1500.0	nM	5.82	Inhibitory activity against cyclooxygenase in rat basophilic leukemia cells usin...	1847426
Cyclooxygenase	IC50	=	1500.0	nM	5.82	Inhibition of prostaglandin G/H synthase by measuring the reduction of prostagla...	8478906
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	2400.0	nM	5.62	Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells	1847426
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	2400.0	nM	5.62	Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) ...	8478906

PubMed	DOI	Target Context	# Activities
1847426	10.1021/jm00106a006	Rattus norvegicus	4
8478906	10.1021/jm00060a017	Rattus norvegicus	2
1847426	10.1021/jm00106a006	Cyclooxygenase	1
1847426	10.1021/jm00106a006	Polyunsaturated fatty acid 5-lipoxygenase	1
8478906	10.1021/jm00060a017	No relevant target	1
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