Compound Detail

CHEMBL4458873

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4458873
Phase	Preclinical
Structure Type	MOL
InChI Key	KTTXRRDBIPPRIT-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.5

MW (Da)

4.73

ALogP

HBA

HBD

79.1

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	7.59	7.59	25.9	1
HCT-116 CHEMBL394	IC50	7.12	7.12	75.8	1
HCT-15 CHEMBL612263	IC50	6.52	6.52	300.6	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	IC50	6.23	6.23	586.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	25.86	nM	7.59	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30453248
HCT-116	IC50	=	75.85	nM	7.12	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	30453248
HCT-15	IC50	=	300.6	nM	6.52	Antiproliferative activity against human HCT15 cells after 72 hrs by MTT assay	30453248
Lymphokine-activated killer T-cell-originated protein kinase	IC50	=	586.1	nM	6.23	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