Compound Detail

CHEMBL3361346

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COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C/c2cccs2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3361346
Phase	Preclinical
Structure Type	MOL
InChI Key	JIXYOWUALNKCNY-LDADJPATSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.5

MW (Da)

4.21

ALogP

HBA

HBD

96.5

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase B CHEMBL2185	IC50	7.67	7.67	21.5	1
MV4-11 CHEMBL613835	IC50	6.54	6.54	292.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.52	6.52	300.2	1
THP-1 CHEMBL614245	IC50	6.43	6.43	375.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase B	IC50	=	21.5	nM	7.67	Inhibition of Aurora B (unknown origin) using HLRRASLG substrate	25089810
MV4-11	IC50	=	292.0	nM	6.54	Cytotoxicity against human MV4-11 cells assessed as cell viability after 48 hrs ...	25089810
NON-PROTEIN TARGET	IC50	=	300.2	nM	6.52	Cytotoxicity against human HL60 cells assessed as cell viability after 48 hrs by...	25089810
THP-1	IC50	=	375.2	nM	6.43	Cytotoxicity against human THP1 cells assessed as cell viability after 48 hrs by...	25089810

PubMed	DOI	Target Context	# Activities
25089810	10.1016/j.ejmech.2014.07.108	MOLM-13	1
25089810	10.1016/j.ejmech.2014.07.108	MV4-11	1
25089810	10.1016/j.ejmech.2014.07.108	Aurora kinase B	1
25089810	10.1016/j.ejmech.2014.07.108	THP-1	1
25089810	10.1016/j.ejmech.2014.07.108	NON-PROTEIN TARGET	1
25089810	10.1016/j.ejmech.2014.07.108	Receptor-type tyrosine-protein kinase FLT3	1

Data from ChEMBL 36 via Core Engine