Compound Detail

CHEMBL4129893

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C/C(=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C/[C@@H](O)C/C=C(\C)C(=O)C[C@H](O)[C@@H](C)/C=C/C=C\C=C/C(=O)NC1=C(Cl)C(=O)c2cc(O)c(C)cc2C1=O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4129893
Phase	Preclinical
Structure Type	MOL
InChI Key	ZXSOEKQTQORKAQ-WOCAWFOVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

724.2

MW (Da)

5.19

ALogP

HBA

HBD

198.5

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 4.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	4.38	4.38	42200.0	1
HeLa CHEMBL399	IC50	4.15	4.15	71400.0	1
SW480 CHEMBL612544	IC50	4.11	4.11	78100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	42200.0	nM	4.38	Antiproliferative activity against human HL60 cells after 48 hrs by EZ-Cytox cel...	28406643
HeLa	IC50	=	71400.0	nM	4.15	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	28406643
SW480	IC50	=	78100.0	nM	4.11	Antiproliferative activity against human SW480 cells after 48 hrs by MTT assay	28406643

PubMed	DOI	Target Context	# Activities
28406643	10.1021/acs.jnatprod.6b01059	MDA-MB-231	1
28406643	10.1021/acs.jnatprod.6b01059	HeLa	1
28406643	10.1021/acs.jnatprod.6b01059	SW480	1
28406643	10.1021/acs.jnatprod.6b01059	HL-60	1
28406643	10.1021/acs.jnatprod.6b01059	U2OS	1

Data from ChEMBL 36 via Core Engine