Compound Detail

CHEMBL4474776

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4474776
Phase	Preclinical
Structure Type	MOL
InChI Key	SXMJKVATNLNCJY-GFCCVEGCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.4

MW (Da)

4.09

ALogP

HBA

HBD

99.3

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	7.08	7.08	82.5	1
HCT-15 CHEMBL612263	IC50	7.01	7.01	96.7	1
HCT-116 CHEMBL394	IC50	6.99	6.99	102.4	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	IC50	6.01	6.01	977.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	82.52	nM	7.08	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30453248
HCT-15	IC50	=	96.69	nM	7.01	Antiproliferative activity against human HCT15 cells after 72 hrs by MTT assay	30453248
HCT-116	IC50	=	102.4	nM	6.99	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	30453248
Lymphokine-activated killer T-cell-originated protein kinase	IC50	=	977.5	nM	6.01	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