Compound Detail

CHEMBL203847

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Oc1cc(-c2cccc(Br)c2)nc2ccc3[nH]ccc3c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL203847
Phase	Preclinical
Structure Type	MOL
InChI Key	CLAABRHZHDSRBX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

339.2

MW (Da)

4.85

ALogP

HBA

HBD

48.9

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BNL CHEMBL612576	IC50	5.4	5.4	4000.0	1
MCF7 CHEMBL387	IC50	5.3	5.3	5000.0	1
HeLa CHEMBL399	IC50	5.3	5.3	5000.0	1
ARO CHEMBL612590	IC50	5.3	5.3	5000.0	1
NCI-H295R CHEMBL612593	IC50	5.3	5.3	5000.0	1
A549 CHEMBL392	IC50	5.22	5.22	6000.0	1
HepG2 CHEMBL395	IC50	5.22	5.22	6000.0	1
PT-45 CHEMBL612586	IC50	5.22	5.22	6000.0	1
HT-29 CHEMBL384	IC50	5.05	5.05	9000.0	1
OVCAR-3 CHEMBL614213	IC50	5.0	5.0	10000.0	1
Casein kinase I isoform delta CHEMBL2828	IC50	4.89	4.89	12950.0	1
4T1 CHEMBL612589	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BNL	IC50	=	4000.0	nM	5.4	Cytotoxicity against mouse BNL cells by MTT assay	16539377
HeLa	IC50	=	5000.0	nM	5.3	Cytotoxicity against human HeLa cells by MTT assay	16539377
NCI-H295R	IC50	=	5000.0	nM	5.3	Cytotoxicity against human H295R cells by MTT assay	16539377
MCF7	IC50	=	5000.0	nM	5.3	Cytotoxicity against human MCF7 cells by MTT assay	16539377
ARO	IC50	=	5000.0	nM	5.3	Cytotoxicity against human Aro cells by MTT assay	16539377
HepG2	IC50	=	6000.0	nM	5.22	Cytotoxicity against human HepG2 cells by MTT assay	16539377
A549	IC50	=	6000.0	nM	5.22	Cytotoxicity against human A549 cells by MTT assay	16539377
PT-45	IC50	=	6000.0	nM	5.22	Cytotoxicity against human PT45 cells by MTT assay	16539377
HT-29	IC50	=	9000.0	nM	5.05	Cytotoxicity against human HT29 cells by MTT assay	16539377
OVCAR-3	IC50	=	10000.0	nM	5.0	Cytotoxicity against human Ovcar3 cells by MTT assay	16539377
Casein kinase I isoform delta	IC50	=	12950.0	nM	4.89	Inhibition of full length recombinant human GST-tagged CSNK1D expressed in bacul...	32550997
4T1	IC50	=	20000.0	nM	4.7	Cytotoxicity against mouse 4T1 cells by MTT assay	16539377

PubMed	DOI	Target Context	# Activities
16539377	10.1021/jm0510676	Aromatase	3
16539377	10.1021/jm0510676	HepG2	2
16539377	10.1021/jm0510676	OVCAR-3	2
16539377	10.1021/jm0510676	HeLa	1
16539377	10.1021/jm0510676	NCI-H295R	1
16539377	10.1021/jm0510676	MCF7	1
16539377	10.1021/jm0510676	ARO	1
16539377	10.1021/jm0510676	A549	1
16539377	10.1021/jm0510676	HT-29	1
16539377	10.1021/jm0510676	PT-45	1
16539377	10.1021/jm0510676	4T1	1
16539377	10.1021/jm0510676	BNL	1
32550997	10.1021/acsmedchemlett.0c00028	Casein kinase I isoform delta	1

Data from ChEMBL 36 via Core Engine