Compound Detail

CHEMBL4632643

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COC1=C(OC)C23C(=C/C1=N\O)C[C@H](C)[C@@]2(C)Cc1cc(OC)c(OC)c(OC)c13

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4632643
Phase	Preclinical
Structure Type	MOL
InChI Key	HAMMBPAKNHIHBJ-XHIDBDPESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.5

MW (Da)

3.83

ALogP

HBA

HBD

78.7

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DU-145 CHEMBL613508	IC50	5.12	5.12	7550.0	1
A549 CHEMBL392	IC50	5.07	5.07	8520.0	1
HeLa CHEMBL399	IC50	4.3	4.3	50080.0	1
HEK293 CHEMBL614818	IC50	4.26	4.26	54760.0	1
Unchecked CHEMBL612545	IC50	4.25	4.25	55900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DU-145	IC50	=	7550.0	nM	5.12	Antiproliferative activity against human DU145 cells assessed as reduction in ce...	32631552
A549	IC50	=	8520.0	nM	5.07	Antiproliferative activity against human A549 cells assessed as reduction in cel...	32631552
HeLa	IC50	=	50080.0	nM	4.3	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	32631552
HEK293	IC50	=	54760.0	nM	4.26	Cytotoxicity against human HEK293 cells assessed as reduction in cell viability ...	32631552
Unchecked	IC50	=	55900.0	nM	4.25	Antiproliferative activity against human RKOP3 cells assessed as reduction in ce...	32631552

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

Data from ChEMBL 36 via Core Engine