Compound Detail

CHEMBL372840

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C[C@H]1CCC[C@@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL372840
Phase	Preclinical
Structure Type	MOL
InChI Key	FPQFYIAXQDXNOR-PMRAARRBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

320.4

MW (Da)

3.37

ALogP

HBA

HBD

87.0

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 2 meas. best 5.04

IC50 2 meas. best 5.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Signal transducer and activator of transcription 3 CHEMBL4026	IC50	5.28	5.28	5252.0	1
Estrogen receptor CHEMBL206	EC50	5.04	5.04	9219.9	1
Unchecked CHEMBL612545	EC50	4.81	4.81	15336.0	1
Vero CHEMBL391	IC50	4.6	4.6	25380.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Signal transducer and activator of transcription 3	IC50	=	5252.0	nM	5.28	PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (C...	-
Estrogen receptor	EC50	=	9219.91	nM	5.04	PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose ...	-
Unchecked	EC50	=	15336.0	nM	4.81	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti...	-
Vero	IC50	=	25380.0	nM	4.6	Cytotoxicity against African green monkey Vero cells assessed as reduction in ce...	27311894

PubMed	DOI	Target Context	# Activities
27311894	10.1016/j.bmcl.2016.06.007	KB	2
27311894	10.1016/j.bmcl.2016.06.007	MCF7	2
27311894	10.1016/j.bmcl.2016.06.007	Vero	1

Data from ChEMBL 36 via Core Engine