Compound Detail

CHEMBL400283

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COc1cc(O)cc(OC)c1CCC(=O)c1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL400283
Phase	Preclinical
Structure Type	MOL
InChI Key	WRSUVSOOJHAIRI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.3

MW (Da)

2.93

ALogP

HBA

HBD

76.0

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 4.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.4	4.235	40200.0	2
A549 CHEMBL392	IC50	4.37	4.37	42900.0	1
HeLa CHEMBL399	IC50	4.31	4.31	49000.0	1
HT-1080 CHEMBL614580	IC50	4.17	4.17	67200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	40200.0	nM	4.4	Cytotoxicity against mouse Colon 26-L5 cells after 72 hrs by MTT assay	19689125
A549	IC50	=	42900.0	nM	4.37	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	19689125
HeLa	IC50	=	49000.0	nM	4.31	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	19689125
HT-1080	IC50	=	67200.0	nM	4.17	Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay	19689125
NON-PROTEIN TARGET	IC50	=	84400.0	nM	4.07	Cytotoxicity against mouse B16-BL6 cells after 72 hrs by MTT assay	19689125

PubMed	DOI	Target Context	# Activities
19689125	10.1021/np9003323	NON-PROTEIN TARGET	2
17883259	10.1021/np070260v	Helicobacter pylori	1
19689125	10.1021/np9003323	HT-1080	1
19689125	10.1021/np9003323	PANC-1	1
19689125	10.1021/np9003323	A549	1
19689125	10.1021/np9003323	HeLa	1

Data from ChEMBL 36 via Core Engine