Compound Detail

CHEMBL1504035

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(/C=C/C(=O)c2ccc(C(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1504035
Phase	Preclinical
Structure Type	MOL
InChI Key	YKIRPCCPQBQNCY-ACFHMISVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.5

MW (Da)

5.51

ALogP

HBA

HBD

71.1

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 5 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	EC50	5.68	5.68	2100.0	1
BJ CHEMBL614358	EC50	5.1	4.88	7921.0	3
Unchecked CHEMBL612545	EC50	4.98	4.98	10372.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	EC50	=	2100.0	nM	5.68	Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inh...	24611893
BJ	EC50	=	7921.0	nM	5.1	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	10372.0	nM	4.98	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	10695.0	nM	4.97	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	26955.0	nM	4.57	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-

PubMed	DOI	Target Context	# Activities
-	10.1007/s00044-011-9696-z	Candida albicans	2
-	10.1007/s00044-011-9696-z	Escherichia coli	2
-	10.1007/s00044-011-9696-z	Staphylococcus aureus	2
24611893	10.1021/jm401879z	Broad substrate specificity ATP-binding cassette transporter ABCG2	2

Data from ChEMBL 36 via Core Engine