Compound Detail

CHEMBL4452726

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Cc1ccc2c(=O)[nH]c3c(C)cc(O)c(-c4ccc([C@@H](C)N)cc4)c3c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4452726
Phase	Preclinical
Structure Type	MOL
InChI Key	ZIFFLWUKZRSOOA-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.4

MW (Da)

4.69

ALogP

HBA

HBD

79.1

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	IC50	8.81	8.81	1.6	1
A549 CHEMBL392	IC50	6.92	6.92	119.7	1
HCT-15 CHEMBL612263	IC50	6.66	6.66	216.7	1
HCT-116 CHEMBL394	IC50	6.42	6.42	384.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lymphokine-activated killer T-cell-originated protein kinase	IC50	=	1.56	nM	8.81	Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamm...	30453248
A549	IC50	=	119.7	nM	6.92	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30453248
HCT-15	IC50	=	216.7	nM	6.66	Antiproliferative activity against human HCT15 cells after 72 hrs by MTT assay	30453248
HCT-116	IC50	=	384.8	nM	6.42	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	30453248

PubMed	DOI	Target Context	# Activities
30453248	10.1016/j.ejmech.2018.11.007	Lymphokine-activated killer T-cell-originated protein kinase	1
30453248	10.1016/j.ejmech.2018.11.007	A549	1
30453248	10.1016/j.ejmech.2018.11.007	HCT-116	1
30453248	10.1016/j.ejmech.2018.11.007	HCT-15	1

Data from ChEMBL 36 via Core Engine