Compound Detail

CHEMBL4647702

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CCCCCCCCCC(=O)O/N=C1\C=C2C[C@H](C)[C@@]3(C)Cc4cc(OC)c(OC)c(OC)c4C23C(OC)=C1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4647702
Phase	Preclinical
Structure Type	MOL
InChI Key	JSJNCANPZFJWQR-ZTEVXHJDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

569.7

MW (Da)

7.04

ALogP

HBA

HBD

84.8

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.47	5.47	3350.0	1
DU-145 CHEMBL613508	IC50	4.98	4.98	10500.0	1
A549 CHEMBL392	IC50	4.91	4.91	12270.0	1
HeLa CHEMBL399	IC50	4.22	4.22	60240.0	1
HEK293 CHEMBL614818	IC50	4.07	4.07	84540.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	3350.0	nM	5.47	Antiproliferative activity against human RKOP3 cells assessed as reduction in ce...	32631552
DU-145	IC50	=	10500.0	nM	4.98	Antiproliferative activity against human DU145 cells assessed as reduction in ce...	32631552
A549	IC50	=	12270.0	nM	4.91	Antiproliferative activity against human A549 cells assessed as reduction in cel...	32631552
HeLa	IC50	=	60240.0	nM	4.22	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	32631552
HEK293	IC50	=	84540.0	nM	4.07	Cytotoxicity against human HEK293 cells assessed as reduction in cell viability ...	32631552

PubMed	DOI	Target Context	# Activities
32631552	10.1016/j.bmcl.2020.127354	Unchecked	19
32631552	10.1016/j.bmcl.2020.127354	DU-145	4
32631552	10.1016/j.bmcl.2020.127354	A549	2
32631552	10.1016/j.bmcl.2020.127354	HeLa	2
32631552	10.1016/j.bmcl.2020.127354	Tubulin	2
32631552	10.1016/j.bmcl.2020.127354	HEK293	1

Data from ChEMBL 36 via Core Engine