Compound Detail

CHEMBL4649304

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COC1=C(OC)C23C(=C/C1=N\OC(=O)c1ccc(F)cc1)C[C@H](C)[C@@]2(C)Cc1cc(OC)c(OC)c(OC)c13

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4649304
Phase	Preclinical
Structure Type	MOL
InChI Key	YWICXNZBGNJMPG-DOPNGNDKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

537.6

MW (Da)

5.35

ALogP

HBA

HBD

84.8

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.26	5.26	5500.0	1
A549 CHEMBL392	IC50	5.04	5.04	9020.0	1
DU-145 CHEMBL613508	IC50	4.78	4.78	16570.0	1
Unchecked CHEMBL612545	IC50	4.68	4.68	20850.0	1
HEK293 CHEMBL614818	IC50	4.09	4.09	81640.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	5500.0	nM	5.26	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	32631552
A549	IC50	=	9020.0	nM	5.04	Antiproliferative activity against human A549 cells assessed as reduction in cel...	32631552
DU-145	IC50	=	16570.0	nM	4.78	Antiproliferative activity against human DU145 cells assessed as reduction in ce...	32631552
Unchecked	IC50	=	20850.0	nM	4.68	Antiproliferative activity against human RKOP3 cells assessed as reduction in ce...	32631552
HEK293	IC50	=	81640.0	nM	4.09	Cytotoxicity against human HEK293 cells assessed as reduction in cell viability ...	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