Compound Detail

CHEMBL487046

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O=C(O)C1CCCCC1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL487046
Phase	Preclinical
Structure Type	MOL
InChI Key	CAVIJGGXNIURPI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

370.4

MW (Da)

3.37

ALogP

HBA

HBD

128.2

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H18O7
MW	370.36
Aromatic Rings	1
Heavy Atoms	27
NP-Likeness	1.05

Activity Summary

IC50 10 meas. best 7.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 CHEMBL3883319	IC50	7.0	5.968	100.0	5
Beta-adrenergic receptor kinase 1 CHEMBL4079	IC50	5.3	5.3	5000.0	1
Heat shock 70 kDa protein 1A CHEMBL5460	IC50	5.01	5.01	9850.0	1
PH domain leucine-rich repeat-containing protein phosphatase 2 CHEMBL1275209	IC50	5.0	5.0	10000.0	1
Concanavalin-A CHEMBL5820	IC50	4.54	4.54	29000.0	1
Heat shock cognate 71 kDa protein CHEMBL1275223	IC50	4.37	4.37	42400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2	IC50	=	100.0	nM	7.0	Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown orig...	-
Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2	IC50	=	200.0	nM	6.7	Inhibition of G-protein beta1gamma2 (unknown origin) by flow cytometry	31841625
Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2	IC50	=	3000.0	nM	5.52	Inhibition of biotinylated Gbeta1gamma2 (unknown origin)-mediated PLCbeta2 activ...	-
Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2	IC50	=	3000.0	nM	5.52	Inhibition of biotinylated Gbeta1gamma2 (unknown origin)-mediated PLCbeta3 activ...	-
Beta-adrenergic receptor kinase 1	IC50	=	5000.0	nM	5.3	Inhibition of GRK2 (unknown origin)	36055000
Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2	IC50	=	8000.0	nM	5.1	Inhibition of biotinylated Gbeta1gamma2 (unknown origin)-mediated PI3Kgamma acti...	-
Heat shock 70 kDa protein 1A	IC50	=	9850.0	nM	5.01	PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay f...	-
PH domain leucine-rich repeat-containing protein phosphatase 2	IC50	=	10000.0	nM	5.0	Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli	20836557
Concanavalin-A	IC50	=	29000.0	nM	4.54	Inhibition of Canavalia ensiformis concanavalin A binding to yeast mannan by ELL...	18990567
Heat shock cognate 71 kDa protein	IC50	=	42400.0	nM	4.37	PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. ...	-

Literature References

PubMed	DOI	Target Context	# Activities
18990567	10.1016/j.bmcl.2008.09.095	Concanavalin-A	1
20836557	10.1021/jm100331d	PH domain leucine-rich repeat-containing protein phosphatase 2	1
20836557	10.1021/jm100331d	Unchecked	1
31841625	10.1021/acs.jmedchem.9b01452	Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2	1
36055000	10.1016/j.ejmech.2022.114668	Beta-adrenergic receptor kinase 1	1

Data from ChEMBL 36 via Core Engine