Compound Detail

CHEMBL454739

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CC(=O)c1c(O)cccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL454739
Phase	Preclinical
Structure Type	MOL
InChI Key	YPTJKHVBDCRKNF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

152.2

MW (Da)

1.30

ALogP

HBA

HBD

57.5

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas.

Ki 2 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.52	7.515	30.1	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	30.11	nM	7.52	Inhibition of Crotalus adamanteus venom PLA2 assessed as effect on 1-hexadecanoy...	18423943
Unchecked	Ki	=	31.2	nM	7.51	Inhibition of Crotalus adamanteus venom PLA2 assessed as effect on 1-hexadecanoy...	18423943

PubMed	DOI	Target Context	# Activities
18423943	10.1016/j.ejmech.2008.02.043	Unchecked	6
1955885	10.1021/np50075a017	Candida albicans	3
926120	10.1021/jm00219a017	Unchecked	2
926120	10.1021/jm00219a017	Rattus norvegicus	2
1955885	10.1021/np50075a017	Staphylococcus aureus	1
1955885	10.1021/np50075a017	Bacillus subtilis	1
1955885	10.1021/np50075a017	Enterococcus durans	1
19097778	10.1016/j.bmcl.2008.11.112	Solute carrier family 28 member 3	1
26754613	10.1016/j.bmcl.2015.12.092	Tyrosinase	1
29526485	10.1016/j.bmcl.2018.01.004	Tyrosinase	1
36475432	10.1021/acs.jnatprod.2c00791	Mesenchymal stem cells	1

Data from ChEMBL 36 via Core Engine