Compound Detail

CHEMBL3302568

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CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3302568
Phase	Preclinical
Structure Type	MOL
InChI Key	CADJZGPRUYOSGU-QWWLYEKJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

557.5

MW (Da)

1.26

ALogP

HBA

HBD

206.1

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MEL-JUSO CHEMBL1075501	IC50	5.37	5.37	4292.0	1
K562 CHEMBL385	IC50	5.27	5.27	5320.0	1
U2OS CHEMBL615023	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MEL-JUSO	IC50	=	4292.0	nM	5.37	Cytotoxicity against human MEL-JUSO cells incubated for 2 hrs by cell titre blue...	37561481
K562	IC50	=	5320.0	nM	5.27	Cytotoxicity against human K562 cells incubated for 2 hrs by cell titre blue via...	37561481
U2OS	IC50	=	10000.0	nM	5.0	Cytotoxicity against human U2OS cells incubated for 2 hrs by cell titre blue via...	37561481

PubMed	DOI	Target Context	# Activities
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