Compound Detail

CHEMBL5407417

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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](N(C)C)[C@@H](O)[C@H](C)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5407417
Phase	Preclinical
Structure Type	MOL
InChI Key	DJEFXYVVRUAFEB-USTKXFCZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

571.6

MW (Da)

0.60

ALogP

HBA

HBD

183.3

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 7.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U2OS CHEMBL615023	IC50	7.02	7.02	95.0	1
K562 CHEMBL385	IC50	7.01	6.805	98.0	4
MEL-JUSO CHEMBL1075501	IC50	6.87	6.87	136.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U2OS	IC50	=	95.0	nM	7.02	Cytotoxicity against human U2OS cells incubated for 2 hrs by cell titre blue via...	37561481
K562	IC50	=	98.0	nM	7.01	Cytotoxicity against human K562 cells incubated for 2 hrs by cell titre blue via...	37561481
K562	IC50	=	98.0	nM	7.01	Cytotoxicity against human K562 cells incubated for 2 hrs followed by compound w...	39088428
MEL-JUSO	IC50	=	136.0	nM	6.87	Cytotoxicity against human MEL-JUSO cells incubated for 2 hrs by cell titre blue...	37561481
K562	IC50	=	187.0	nM	6.73	Cytotoxicity against human K562 cells overexpressing ABCB1 incubated for 2 hrs f...	39088428
K562	IC50	=	336.0	nM	6.47	Cytotoxicity against human K562 cells overexpressing ABCG2 incubated for 2 hrs f...	39088428

PubMed	DOI	Target Context	# Activities
39088428	10.1021/acs.jmedchem.4c00614	ADMET	7
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