Compound Detail

CHEMBL3249109

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3249109
Phase	Preclinical
Structure Type	MOL
InChI Key	XAMIMZAWZUSOPA-JIGXQNLBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

513.5

MW (Da)

1.85

ALogP

HBA

HBD

168.8

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	7.38	7.38	42.0	1
U2OS CHEMBL615023	IC50	6.62	6.62	237.0	1
MEL-JUSO CHEMBL1075501	IC50	6.43	6.43	372.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	42.0	nM	7.38	Cytotoxicity against human K562 cells incubated for 2 hrs by cell titre blue via...	37561481
U2OS	IC50	=	237.0	nM	6.62	Cytotoxicity against human U2OS cells incubated for 2 hrs by cell titre blue via...	37561481
MEL-JUSO	IC50	=	372.0	nM	6.43	Cytotoxicity against human MEL-JUSO cells incubated for 2 hrs by cell titre blue...	37561481

PubMed	DOI	Target Context	# Activities
628003	10.1021/jm00201a009	P388	7
37561481	10.1021/acs.jmedchem.3c00853	K562	4
628003	10.1021/jm00201a009	L1210	2
39088428	10.1021/acs.jmedchem.4c00614	ADMET	2
628003	10.1021/jm00201a009	Calf thymus DNA	1
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