Compound Detail

CHEMBL5407496

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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N2CCOCC2)[C@H](O)[C@H](C)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5407496
Phase	Preclinical
Structure Type	MOL
InChI Key	SXCIMUIAZXOVIR-PUCKCBAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

613.6

MW (Da)

0.37

ALogP

HBA

HBD

192.5

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 7.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MEL-JUSO CHEMBL1075501	IC50	7.29	7.29	51.0	1
K562 CHEMBL385	IC50	7.19	6.685	64.0	4
U2OS CHEMBL615023	IC50	7.11	7.11	77.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MEL-JUSO	IC50	=	51.0	nM	7.29	Cytotoxicity against human MEL-JUSO cells incubated for 2 hrs by cell titre blue...	37561481
K562	IC50	=	64.0	nM	7.19	Cytotoxicity against human K562 cells incubated for 2 hrs by cell titre blue via...	37561481
U2OS	IC50	=	77.0	nM	7.11	Cytotoxicity against human U2OS cells incubated for 2 hrs by cell titre blue via...	37561481
K562	IC50	=	141.0	nM	6.85	Cytotoxicity against human K562 cells incubated for 2 hrs followed by compound w...	39088428
K562	IC50	=	286.0	nM	6.54	Cytotoxicity against human K562 cells overexpressing ABCG2 incubated for 2 hrs f...	39088428
K562	IC50	=	686.0	nM	6.16	Cytotoxicity against human K562 cells overexpressing ABCB1 incubated for 2 hrs f...	39088428

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
37561481	10.1021/acs.jmedchem.3c00853	Unchecked	1

Data from ChEMBL 36 via Core Engine