Compound Detail

CHEMBL513819

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COc1c(C(=O)C2=CN3C(=CN=C2)Nc2ccccc23)c(O)cc2occc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL513819
Phase	Preclinical
Structure Type	MOL
InChI Key	NRRQBOVJBZXBKH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

373.4

MW (Da)

4.03

ALogP

HBA

HBD

87.3

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 14 meas. best 10.59

EC50 1 meas. best 5.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	10.59	10.59	0.0	1
NCI-H460 CHEMBL396	IC50	10.59	10.59	0.0	1
KB CHEMBL398	IC50	10.59	10.59	0.0	1
SF-268 CHEMBL613977	IC50	10.59	10.59	0.0	1
SK-OV-3 CHEMBL614925	IC50	10.59	10.59	0.0	1
ADMET CHEMBL612558	IC50	10.55	10.55	0.0	1
GOTO CHEMBL2366179	IC50	10.54	10.54	0.0	1
NB1 CHEMBL2366284	IC50	10.54	10.54	0.0	1
K562 CHEMBL385	IC50	10.53	10.53	0.0	1
HL-60 CHEMBL383	IC50	10.52	10.52	0.0	1
U-937 CHEMBL612794	IC50	10.52	10.52	0.0	1
SK-MEL-28 CHEMBL614919	IC50	10.52	10.52	0.0	1
G-361 CHEMBL614036	IC50	10.5	10.5	0.0	1
Human immunodeficiency virus CHEMBL613758	EC50	5.22	5.22	6000.0	1
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	4.32	4.32	47550.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	0.0255	nM	10.59	Cytotoxicity against human KB cells by MTT assay	19345581
SK-OV-3	IC50	=	0.0255	nM	10.59	Cytotoxicity against human SKOV3 cells by MTT assay	19345581
SF-268	IC50	=	0.0255	nM	10.59	Cytotoxicity against human SF268 cells by MTT assay	19345581
NCI-H460	IC50	=	0.0255	nM	10.59	Cytotoxicity against human NCI-H460 cells by MTT assay	19345581
NON-PROTEIN TARGET	IC50	=	0.0255	nM	10.59	Cytotoxicity against human RKOp27 cells by MTT assay	19345581
ADMET	IC50	=	0.0284	nM	10.55	Cytotoxicity against human WI38 cells by MTT assay	19345581
GOTO	IC50	=	0.0291	nM	10.54	Cytotoxicity against human GOTO cells by MTT assay	19345581
NB1	IC50	=	0.0291	nM	10.54	Cytotoxicity against human NB-1 cells by MTT assay	19345581
K562	IC50	=	0.0298	nM	10.53	Cytotoxicity against human K562 cells by MTT assay	19345581
HL-60	IC50	=	0.0305	nM	10.52	Cytotoxicity against human HL60 cells by MTT assay	19345581
U-937	IC50	=	0.0301	nM	10.52	Cytotoxicity against human U937 cells by MTT assay	19345581
SK-MEL-28	IC50	=	0.0305	nM	10.52	Cytotoxicity against human SK-MEL-28 cells by MTT assay	19345581
G-361	IC50	=	0.0313	nM	10.5	Cytotoxicity against human G361 cells by MTT assay	19345581
Human immunodeficiency virus	EC50	=	6000.0	nM	5.22	Antiviral activity against HIV infected in human CEM-SS cells assessed as inhibi...	19345581
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	47550.0	nM	4.32	Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by s...	19345581

PubMed	DOI	Target Context	# Activities
19345581	10.1016/j.bmcl.2009.03.069	ADMET	2
19345581	10.1016/j.bmcl.2009.03.069	KB	1
19345581	10.1016/j.bmcl.2009.03.069	SK-OV-3	1
19345581	10.1016/j.bmcl.2009.03.069	SF-268	1
19345581	10.1016/j.bmcl.2009.03.069	NCI-H460	1
19345581	10.1016/j.bmcl.2009.03.069	NON-PROTEIN TARGET	1
19345581	10.1016/j.bmcl.2009.03.069	HL-60	1
19345581	10.1016/j.bmcl.2009.03.069	U-937	1
19345581	10.1016/j.bmcl.2009.03.069	K562	1
19345581	10.1016/j.bmcl.2009.03.069	G-361	1
19345581	10.1016/j.bmcl.2009.03.069	SK-MEL-28	1
19345581	10.1016/j.bmcl.2009.03.069	GOTO	1
19345581	10.1016/j.bmcl.2009.03.069	Human immunodeficiency virus	1
19345581	10.1016/j.bmcl.2009.03.069	Human immunodeficiency virus type 1 reverse transcriptase	1
19345581	10.1016/j.bmcl.2009.03.069	Unchecked	1
19345581	10.1016/j.bmcl.2009.03.069	NB1	1

Data from ChEMBL 36 via Core Engine