Compound Detail

CHEMBL4442377

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Cc1cc(O)c(-c2ccc([C@@H](C)N(C)C)cc2)c2c1[nH]c(=O)c1c(C)cccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4442377
Phase	Preclinical
Structure Type	MOL
InChI Key	LZDGMNVPGTXYLD-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.5

MW (Da)

5.29

ALogP

HBA

HBD

56.3

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-15 CHEMBL612263	IC50	6.4	6.4	397.3	1
A549 CHEMBL392	IC50	6.33	6.33	469.7	1
HCT-116 CHEMBL394	IC50	6.33	6.33	469.0	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	IC50	5.52	5.52	3013.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-15	IC50	=	397.3	nM	6.4	Antiproliferative activity against human HCT15 cells after 72 hrs by MTT assay	30453248
A549	IC50	=	469.7	nM	6.33	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30453248
HCT-116	IC50	=	469.0	nM	6.33	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	30453248
Lymphokine-activated killer T-cell-originated protein kinase	IC50	=	3013.0	nM	5.52	Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamm...	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