Compound Detail

CHEMBL4469640

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4469640
Phase	Preclinical
Structure Type	MOL
InChI Key	PHLPGFBSCXNSGU-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.5

MW (Da)

5.34

ALogP

HBA

HBD

56.3

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	IC50	7.72	7.72	19.1	1
HCT-116 CHEMBL394	IC50	6.41	6.41	385.2	1
A549 CHEMBL392	IC50	6.33	6.33	466.2	1
HCT-15 CHEMBL612263	IC50	6.3	6.3	501.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lymphokine-activated killer T-cell-originated protein kinase	IC50	=	19.06	nM	7.72	Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamm...	30453248
HCT-116	IC50	=	385.2	nM	6.41	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	30453248
A549	IC50	=	466.2	nM	6.33	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30453248
HCT-15	IC50	=	501.3	nM	6.3	Antiproliferative activity against human HCT15 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