Compound Detail

CHEMBL1775071

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O=C1NC(=O)C(=NNc2ccc(O)cc2)C(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1775071
Phase	Preclinical
Structure Type	MOL
InChI Key	RUQAZIFVMVELJS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

248.2

MW (Da)

-0.47

ALogP

HBA

HBD

119.9

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	IC50	5.8	5.755	1580.0	2
MDA-MB-231 CHEMBL400	IC50	5.01	5.01	9690.0	1
MCF7 CHEMBL387	IC50	4.81	4.81	15560.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ribosomal protein S6 kinase alpha-3	IC50	=	1580.0	nM	5.8	Inhibition of RSK2 after 60 mins	21488662
Ribosomal protein S6 kinase alpha-3	IC50	=	1950.0	nM	5.71	Inhibition of human RSK2	36898330
MDA-MB-231	IC50	=	9690.0	nM	5.01	Antiproliferative activity against human MDA-MB-231 cells over expressing RSK2 a...	21488662
MCF7	IC50	=	15560.0	nM	4.81	Antiproliferative activity against human MCF7 cells over expressing RSK2 after 4...	21488662

PubMed	DOI	Target Context	# Activities
21488662	10.1021/jm200139j	HCT-116	2
21488662	10.1021/jm200139j	MCF7	2
21488662	10.1021/jm200139j	MDA-MB-231	2
21488662	10.1021/jm200139j	Ribosomal protein S6 kinase alpha-3	1
36898330	10.1016/j.ejmech.2023.115229	Ribosomal protein S6 kinase alpha-3	1

Data from ChEMBL 36 via Core Engine