Compound Detail

CHEMBL402227

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O=C1C[C@@H](c2ccccc2)Oc2cc(O)c(O)c(O)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL402227
Phase	Preclinical
Structure Type	MOL
InChI Key	GPDJGLOROGNHJD-NSHDSACASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

272.3

MW (Da)

2.51

ALogP

HBA

HBD

87.0

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	5.2	5.2	6300.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.27	4.27	53400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase PLK1	IC50	=	6300.0	nM	5.2	Inhibition of PLK1 (unknown origin) in the presence of ATP by ADP-Glo-kinase ass...	35878418
NON-PROTEIN TARGET	IC50	=	53400.0	nM	4.27	Cytotoxicity against mouse colon 26-L5 cells after 72 hrs by MTT assay	18440233

PubMed	DOI	Target Context	# Activities
18440233	10.1016/j.bmc.2008.04.016	NON-PROTEIN TARGET	3
17950610	10.1016/j.bmc.2007.10.004	PANC-1	1
18440233	10.1016/j.bmc.2008.04.016	A549	1
18440233	10.1016/j.bmc.2008.04.016	HeLa	1
18440233	10.1016/j.bmc.2008.04.016	HT-1080	1
35878418	10.1021/acs.jmedchem.2c00614	Serine/threonine-protein kinase PLK1	1
35878418	10.1021/acs.jmedchem.2c00614	Serine/threonine-protein kinase PLK2	1
35878418	10.1021/acs.jmedchem.2c00614	Serine/threonine-protein kinase PLK3	1

Data from ChEMBL 36 via Core Engine