Compound Detail

CHEMBL331562

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COc1cc(OC)c2c(n1)C(=O)c1nccc3ccnc-2c13

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL331562
Phase	Preclinical
Structure Type	MOL
InChI Key	LPXZPIDBMLWYEL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

293.3

MW (Da)

2.25

ALogP

HBA

HBD

74.2

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	5.4	5.4	4000.0	1
MCF7 CHEMBL387	IC50	5.3	5.3	5000.0	1
HCT-15 CHEMBL612263	IC50	5.3	5.3	5000.0	1
SW1088 CHEMBL614243	IC50	5.3	5.3	5000.0	1
U-87 MG CHEMBL614247	IC50	5.3	5.3	5000.0	1
T47D CHEMBL614361	IC50	5.3	5.3	5000.0	1
A-427 CHEMBL614515	IC50	5.3	5.3	5000.0	1
J82 CHEMBL614586	IC50	5.3	5.3	5000.0	1
PC-3 CHEMBL390	IC50	5.22	5.22	6000.0	1
A549 CHEMBL392	IC50	5.22	5.22	6000.0	1
T-24 CHEMBL614774	IC50	5.22	5.22	6000.0	1
U373 MG CHEMBL615024	IC50	5.22	5.22	6000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	4000.0	nM	5.4	In vitro antitumor effects against human LoVo cell lines.	12877592
U-87 MG	IC50	=	5000.0	nM	5.3	In vitro antitumor effects against human U87MG cell lines.	12877592
SW1088	IC50	=	5000.0	nM	5.3	In vitro antitumor effects against human SW 1088 cell lines.	12877592
J82	IC50	=	5000.0	nM	5.3	In vitro antitumor effects against human J82 cell lines.	12877592
HCT-15	IC50	=	5000.0	nM	5.3	In vitro antitumor effects against human HCT-15 cell lines.	12877592
MCF7	IC50	=	5000.0	nM	5.3	In vitro antitumor effects against human MCF-7 cell lines.	12877592
T47D	IC50	=	5000.0	nM	5.3	In vitro antitumor effects against human T-47D cell lines.	12877592
A-427	IC50	=	5000.0	nM	5.3	In vitro antitumor effects against human A-427 cell lines.	12877592
U373 MG	IC50	=	6000.0	nM	5.22	In vitro antitumor effects against human U-373MG cell lines.	12877592
T-24	IC50	=	6000.0	nM	5.22	In vitro antitumor effects against human T24 cell lines.	12877592
A549	IC50	=	6000.0	nM	5.22	In vitro antitumor effects against human A-549 cell lines.	12877592
PC-3	IC50	=	6000.0	nM	5.22	In vitro antitumor effects against human PC-3 cell lines.	12877592

PubMed	DOI	Target Context	# Activities
12877592	10.1021/jm0308702	U-87 MG	1
12877592	10.1021/jm0308702	U373 MG	1
12877592	10.1021/jm0308702	SW1088	1
12877592	10.1021/jm0308702	T-24	1
12877592	10.1021/jm0308702	J82	1
12877592	10.1021/jm0308702	HCT-15	1
12877592	10.1021/jm0308702	LoVo	1
12877592	10.1021/jm0308702	MCF7	1
12877592	10.1021/jm0308702	T47D	1
12877592	10.1021/jm0308702	A549	1
12877592	10.1021/jm0308702	A-427	1
12877592	10.1021/jm0308702	PC-3	1
12877592	10.1021/jm0308702	Mus musculus	1

Data from ChEMBL 36 via Core Engine