Compound Detail

CHEMBL4171632

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CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4171632
Phase	Preclinical
Structure Type	MOL
InChI Key	WENNXORDXYGDTP-UOUCMYEWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.7

MW (Da)

4.44

ALogP

HBA

HBD

90.2

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.81	5.81	1542.0	1
MCF7 CHEMBL387	IC50	5.75	5.75	1778.0	1
HeLa CHEMBL399	IC50	5.66	5.66	2198.0	1
DU-145 CHEMBL613508	IC50	5.14	5.14	7258.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	1542.0	nM	5.81	Cytotoxicity against human A549 cells assessed as reduction in cell viability af...	28482219
MCF7	IC50	=	1778.0	nM	5.75	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af...	28482219
HeLa	IC50	=	2198.0	nM	5.66	Cytotoxicity against human HeLa cells assessed as reduction in cell viability af...	28482219
DU-145	IC50	=	7258.0	nM	5.14	Cytotoxicity against human DU145 cells assessed as reduction in cell viability a...	28482219

PubMed	DOI	Target Context	# Activities
28482219	10.1016/j.ejmech.2017.04.065	A549	24
28482219	10.1016/j.ejmech.2017.04.065	Spodoptera litura	6
31713424	10.1021/acs.jnatprod.9b00336	Telomerase reverse transcriptase	3
28482219	10.1016/j.ejmech.2017.04.065	MCF7	1
28482219	10.1016/j.ejmech.2017.04.065	DU-145	1
28482219	10.1016/j.ejmech.2017.04.065	HEK293	1
28482219	10.1016/j.ejmech.2017.04.065	HeLa	1

Data from ChEMBL 36 via Core Engine