Compound Detail

CHEMBL3353340

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O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3353340
Phase	Preclinical
Structure Type	MOL
InChI Key	BUMGKNPRCXMAGM-FVOFJUMPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.4

MW (Da)

4.51

ALogP

HBA

HBD

70.7

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PLK4 CHEMBL3788	IC50	8.44	8.44	3.6	1
Aurora kinase B CHEMBL2185	IC50	8.13	8.13	7.4	1
Cytochrome P450 2C9 CHEMBL3397	IC50	7.52	7.52	30.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.48	7.48	33.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	6.58	6.58	260.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	6.16	6.16	700.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.89	5.89	1300.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.85	5.85	1400.0	1

Parameter	Value	Units	Species
AUC	650.0	ng.hr.mL-1	Mus musculus
AUC	2900.0	ng.hr.mL-1	Mus musculus
Cmax	1241.94	nM	Mus musculus
Cmax	4492.13	nM	Mus musculus
T1/2	0.3	hr	Mus musculus
T1/2	1.0	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase PLK4	IC50	=	3.6	nM	8.44	Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in ...	24867403
Aurora kinase B	IC50	=	7.4	nM	8.13	Inhibition of AURKB (unknown origin) by FRET-based homogeneous assay	24867403
Cytochrome P450 2C9	IC50	=	30.0	nM	7.52	Inhibition of CYP2C9 (unknown origin) using MFC substrate after 45 mins by fluor...	24867403
Receptor-type tyrosine-protein kinase FLT3	IC50	=	33.0	nM	7.48	Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay	24867403
Cytochrome P450 2C19	IC50	=	260.0	nM	6.58	Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluo...	24867403
Cytochrome P450 2D6	IC50	=	700.0	nM	6.16	Inhibition of CYP2D6 (unknown origin) using AMMC substrate after 45 mins by fluo...	24867403
Vascular endothelial growth factor receptor 2	IC50	=	1300.0	nM	5.89	Inhibition of KDR (unknown origin) by FRET-based homogeneous assay	24867403
Cytochrome P450 1A2	IC50	=	1400.0	nM	5.85	Inhibition of CYP1A2 (unknown origin) using CEC substrate after 15 mins by fluor...	24867403

PubMed	DOI	Target Context	# Activities
24867403	10.1021/jm5005336	Mus musculus	4
24867403	10.1021/jm5005336	Serine/threonine-protein kinase PLK4	1
24867403	10.1021/jm5005336	Serine/threonine-protein kinase PLK1	1
24867403	10.1021/jm5005336	Liver microsome	1
24867403	10.1021/jm5005336	Liver	1
24867403	10.1021/jm5005336	ADMET	1
24867403	10.1021/jm5005336	No relevant target	1
24867403	10.1021/jm5005336	Cytochrome P450 3A4	1
24867403	10.1021/jm5005336	Cytochrome P450 2D6	1
24867403	10.1021/jm5005336	NON-PROTEIN TARGET	1
24867403	10.1021/jm5005336	MDA-MB-231	1
24867403	10.1021/jm5005336	Cytochrome P450 2C19	1
24867403	10.1021/jm5005336	Serine/threonine-protein kinase PLK2	1
24867403	10.1021/jm5005336	MCF7	1
24867403	10.1021/jm5005336	MDA-MB-468	1
24867403	10.1021/jm5005336	Receptor-type tyrosine-protein kinase FLT3	1
24867403	10.1021/jm5005336	Vascular endothelial growth factor receptor 2	1
24867403	10.1021/jm5005336	Cytochrome P450 1A2	1
24867403	10.1021/jm5005336	Cytochrome P450 2C9	1
24867403	10.1021/jm5005336	Aurora kinase B	1

Data from ChEMBL 36 via Core Engine