Compound Detail

CHEMBL3302977

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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](N2CCCCC2)[C@H](O)[C@H](C)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3302977
Phase	Preclinical
Structure Type	MOL
InChI Key	AEMYAMCWJOZDMN-DIIKGYKVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

611.6

MW (Da)

1.53

ALogP

HBA

HBD

183.3

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MEL-JUSO CHEMBL1075501	IC50	7.11	7.11	78.0	1
U2OS CHEMBL615023	IC50	6.98	6.98	105.0	1
K562 CHEMBL385	IC50	6.71	6.71	195.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MEL-JUSO	IC50	=	78.0	nM	7.11	Cytotoxicity against human MEL-JUSO cells incubated for 2 hrs by cell titre blue...	37561481
U2OS	IC50	=	105.0	nM	6.98	Cytotoxicity against human U2OS cells incubated for 2 hrs by cell titre blue via...	37561481
K562	IC50	=	195.0	nM	6.71	Cytotoxicity against human K562 cells incubated for 2 hrs by cell titre blue via...	37561481

PubMed	DOI	Target Context	# Activities
37561481	10.1021/acs.jmedchem.3c00853	K562	4
39088428	10.1021/acs.jmedchem.4c00614	ADMET	2
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
39088428	10.1021/acs.jmedchem.4c00614	K562	1

Data from ChEMBL 36 via Core Engine