Compound Detail

CHEMBL3303266

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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](C)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3303266
Phase	Preclinical
Structure Type	MOL
InChI Key	MNZPHZWBCGOICS-ORRXYWJWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

555.6

MW (Da)

1.63

ALogP

HBA

HBD

163.1

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	7.42	7.34	38.0	4
U2OS CHEMBL615023	IC50	7.17	7.17	68.0	1
MEL-JUSO CHEMBL1075501	IC50	7.11	7.11	78.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	38.0	nM	7.42	Cytotoxicity against human K562 cells incubated for 2 hrs by cell titre blue via...	37561481
K562	IC50	=	38.0	nM	7.42	Cytotoxicity against human K562 cells incubated for 2 hrs followed by compound w...	39088428
K562	IC50	=	41.0	nM	7.39	Cytotoxicity against human K562 cells overexpressing ABCG2 incubated for 2 hrs f...	39088428
U2OS	IC50	=	68.0	nM	7.17	Cytotoxicity against human U2OS cells incubated for 2 hrs by cell titre blue via...	37561481
K562	IC50	=	74.0	nM	7.13	Cytotoxicity against human K562 cells overexpressing ABCB1 incubated for 2 hrs f...	39088428
MEL-JUSO	IC50	=	78.0	nM	7.11	Cytotoxicity against human MEL-JUSO cells incubated for 2 hrs by cell titre blue...	37561481

PubMed	DOI	Target Context	# Activities
39088428	10.1021/acs.jmedchem.4c00614	ADMET	9
39088428	10.1021/acs.jmedchem.4c00614	K562	5
37561481	10.1021/acs.jmedchem.3c00853	K562	4
37561481	10.1021/acs.jmedchem.3c00853	MEL-JUSO	1
37561481	10.1021/acs.jmedchem.3c00853	U2OS	1

Data from ChEMBL 36 via Core Engine