Compound Detail

CHEMBL457065

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CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL457065
Phase	Preclinical
Structure Type	MOL
InChI Key	PMSDVJCTKMPXOJ-MKUQNYOISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

525.5

MW (Da)

1.62

ALogP

HBA

HBD

153.8

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	7.14	7.1	73.0	4
MEL-JUSO CHEMBL1075501	IC50	6.96	6.96	111.0	1
U2OS CHEMBL615023	IC50	6.93	6.93	118.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	73.0	nM	7.14	Cytotoxicity against human K562 cells overexpressing ABCG2 incubated for 2 hrs f...	39088428
K562	IC50	=	78.0	nM	7.11	Cytotoxicity against human K562 cells incubated for 2 hrs by cell titre blue via...	37561481
K562	IC50	=	78.0	nM	7.11	Cytotoxicity against human K562 cells incubated for 2 hrs followed by compound w...	39088428
K562	IC50	=	91.0	nM	7.04	Cytotoxicity against human K562 cells overexpressing ABCB1 incubated for 2 hrs f...	39088428
MEL-JUSO	IC50	=	111.0	nM	6.96	Cytotoxicity against human MEL-JUSO cells incubated for 2 hrs by cell titre blue...	37561481
U2OS	IC50	=	118.0	nM	6.93	Cytotoxicity against human U2OS cells incubated for 2 hrs by cell titre blue via...	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
39088428	10.1021/acs.jmedchem.4c00614	Unchecked	1
39088428	10.1021/acs.jmedchem.4c00614	dsDNA	1

Data from ChEMBL 36 via Core Engine