Compound Detail

CHEMBL5419503

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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@H](O[C@H]4C[C@H](O)[C@H](O[C@H]5CCC(=O)[C@H](C)O5)[C@H](C)O4)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5419503
Phase	Preclinical
Structure Type	MOL
InChI Key	CGUZJMJHIPEFPF-FITINRRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

739.8

MW (Da)

2.02

ALogP

HBA

HBD

230.6

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	6.64	6.64	230.0	1
U2OS CHEMBL615023	IC50	6.42	6.42	376.0	1
MEL-JUSO CHEMBL1075501	IC50	6.17	6.17	680.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	230.0	nM	6.64	Cytotoxicity against human K562 cells incubated for 2 hrs by cell titre blue via...	37561481
U2OS	IC50	=	376.0	nM	6.42	Cytotoxicity against human U2OS cells incubated for 2 hrs by cell titre blue via...	37561481
MEL-JUSO	IC50	=	680.0	nM	6.17	Cytotoxicity against human MEL-JUSO cells incubated for 2 hrs by cell titre blue...	37561481

PubMed	DOI	Target Context	# Activities
37561481	10.1021/acs.jmedchem.3c00853	K562	4
39088428	10.1021/acs.jmedchem.4c00614	ADMET	3
37561481	10.1021/acs.jmedchem.3c00853	MEL-JUSO	1
37561481	10.1021/acs.jmedchem.3c00853	U2OS	1
39088428	10.1021/acs.jmedchem.4c00614	K562	1

Data from ChEMBL 36 via Core Engine