Compound Detail

CHEMBL1618254

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COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1618254
Phase	Preclinical
Structure Type	MOL
InChI Key	CMWTZPSULFXXJA-SECBINFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

230.3

MW (Da)

3.04

ALogP

HBA

HBD

46.5

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 8 meas. best 7.3

EC50 2 meas. best 6.24

Ki 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldo-keto reductase family 1 member C3 CHEMBL4681	IC50	7.3	7.1167	50.0	3
Prostaglandin G/H synthase 1 CHEMBL221	IC50	7.21	7.21	61.0	1
Ras-related C3 botulinum toxin substrate 1 CHEMBL6094	EC50	6.24	6.24	574.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	6.05	6.05	900.0	1
Cell division control protein 42 homolog CHEMBL6088	EC50	5.97	5.97	1070.0	1
Aldo-keto reductase family 1 member C2 CHEMBL5847	IC50	5.56	5.56	2750.0	2
Prostaglandin G/H synthase 1 CHEMBL2949	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldo-keto reductase family 1 member C3	IC50	=	50.0	nM	7.3	Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as...	27486833
Aldo-keto reductase family 1 member C3	IC50	=	50.0	nM	7.3	S-Tetralol Oxidation Assay: the inhibitory potency of the individual compounds a...	-
Prostaglandin G/H synthase 1	IC50	=	61.0	nM	7.21	Cox-1 Assay: The effect of the compounds on COX-1 activity was determined by a c...	-
Aldo-keto reductase family 1 member C3	IC50	=	180.0	nM	6.75	S-Tetralol Oxidation Assay: the inhibitory potency of the individual compounds a...	-
Ras-related C3 botulinum toxin substrate 1	EC50	=	574.0	nM	6.24	Inhibition of Rac1 in human HeLa cells pretreated for 2 hrs followed by EGF stim...	37253305
Prostaglandin G/H synthase 2	IC50	=	900.0	nM	6.05	Cox-1 Assay: The effect of the compounds on COX-1 activity was determined by a c...	-
Cell division control protein 42 homolog	EC50	=	1070.0	nM	5.97	Inhibition of CDC42 in human HeLa cells pretreated for 2 hrs followed by EGF sti...	37253305
Aldo-keto reductase family 1 member C2	IC50	=	2750.0	nM	5.56	Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as...	27486833
Aldo-keto reductase family 1 member C2	IC50	=	2750.0	nM	5.56	S-Tetralol Oxidation Assay: the inhibitory potency of the individual compounds a...	-
Prostaglandin G/H synthase 1	IC50	=	100000.0	nM	4.0	Inhibition of COX1 in ram seminal vesicles using arachidonic acid as substrate a...	27486833

PubMed	DOI	Target Context	# Activities
27486833	10.1021/acs.jmedchem.6b00160	Unchecked	3
27486833	10.1021/acs.jmedchem.6b00160	Prostaglandin G/H synthase 1	2
32658475	10.1021/acs.jmedchem.0c00546	Dihydrofolate reductase	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
27486833	10.1021/acs.jmedchem.6b00160	Aldo-keto reductase family 1 member C3	1
27486833	10.1021/acs.jmedchem.6b00160	Aldo-keto reductase family 1 member C2	1
27486833	10.1021/acs.jmedchem.6b00160	Prostaglandin G/H synthase 2	1
37253305	10.1016/j.bmc.2023.117337	Ras-related C3 botulinum toxin substrate 1	1
37253305	10.1016/j.bmc.2023.117337	Cell division control protein 42 homolog	1
38318365	10.1016/j.isci.2024.108907	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	1

Data from ChEMBL 36 via Core Engine