Compound Detail

CHEMBL3353348

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COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3353348
Phase	Preclinical
Structure Type	MOL
InChI Key	DKVKUPRCFKTRIY-IRIFPNPLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.6

MW (Da)

5.18

ALogP

HBA

HBD

70.2

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 9.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PLK4 CHEMBL3788	IC50	9.43	9.195	0.4	2
Aurora kinase B CHEMBL2185	IC50	7.82	7.82	15.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.72	7.72	19.0	1
Aurora kinase A CHEMBL4722	IC50	6.26	6.26	550.0	2
Cytochrome P450 2C19 CHEMBL3622	IC50	6.12	5.91	750.0	2
Cytochrome P450 2C9 CHEMBL3397	IC50	6.07	5.765	850.0	2
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.04	6.04	910.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.12	5.12	7500.0	1

Parameter	Value	Units	Species
AUC	730.0	ng.hr.mL-1	Mus musculus
AUC	640.0	ng.hr.mL-1	Mus musculus
Cmax	753.38	nM	Mus musculus
Cmax	645.76	nM	Mus musculus
T1/2	0.3667	hr	Mus musculus
t1/2	-	-	Rattus norvegicus
t1/2	-	-	Canis lupus familiaris
T1/2	0.6	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase PLK4	IC50	=	0.37	nM	9.43	Inhibition of PLK4 (unknown origin) by ELISA	25723005
Serine/threonine-protein kinase PLK4	IC50	=	1.1	nM	8.96	Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in ...	24867403
Aurora kinase B	IC50	=	15.0	nM	7.82	Inhibition of AURKB (unknown origin) by FRET-based homogeneous assay	24867403
Receptor-type tyrosine-protein kinase FLT3	IC50	=	19.0	nM	7.72	Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay	24867403
Aurora kinase A	IC50	=	550.0	nM	6.26	Inhibition Assay: Aurora A inhibition was determined using the Z-Lyte assay kit ...	-
Aurora kinase A	IC50	=	550.0	nM	6.26	Inhibition Assay: Aurora A inhibition was determined using the Z-Lyte assay kit ...	-
Cytochrome P450 2C19	IC50	=	750.0	nM	6.12	Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluo...	24867403
Cytochrome P450 2C9	IC50	=	850.0	nM	6.07	Inhibition of CYP2C9 (unknown origin) using MFC substrate after 45 mins by fluor...	24867403
Vascular endothelial growth factor receptor 2	IC50	=	910.0	nM	6.04	Inhibition of KDR (unknown origin) by FRET-based homogeneous assay	24867403
Cytochrome P450 2C19	IC50	=	2000.0	nM	5.7	Inhibition of CYP2C19 (unknown origin) by fluorescence assay	25723005
Cytochrome P450 2C9	IC50	=	3500.0	nM	5.46	Inhibition of CYP2C9 (unknown origin) by fluorescence assay	25723005
Cytochrome P450 3A4	IC50	=	7500.0	nM	5.12	Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence ass...	25723005

PubMed	DOI	Target Context	# Activities
24867403	10.1021/jm5005336	Mus musculus	3
25723005	10.1021/jm5005336	Liver microsome	3
25723005	10.1021/jm5005336	Cytochrome P450 3A4	2
24867403	10.1021/jm5005336	Unchecked	2
24867403	10.1021/jm5005336	MDA-MB-468	2
25723005	10.1021/jm5005336	Mus musculus	2
24867403	10.1021/jm5005336	Serine/threonine-protein kinase PLK4	1
25723005	10.1021/jm5005336	HCC1954	1
25723005	10.1021/jm5005336	MCF7	1
25723005	10.1021/jm5005336	Serine/threonine-protein kinase PLK4	1
24867403	10.1021/jm5005336	Vascular endothelial growth factor receptor 2	1
24867403	10.1021/jm5005336	Receptor-type tyrosine-protein kinase FLT3	1
24867403	10.1021/jm5005336	NON-PROTEIN TARGET	1
24867403	10.1021/jm5005336	MDA-MB-231	1
24867403	10.1021/jm5005336	Aurora kinase B	1
24867403	10.1021/jm5005336	MCF7	1
24867403	10.1021/jm5005336	Cytochrome P450 2D6	1
24867403	10.1021/jm5005336	Cytochrome P450 2C19	1
24867403	10.1021/jm5005336	Cytochrome P450 2C9	1
24867403	10.1021/jm5005336	Cytochrome P450 1A2	1

Data from ChEMBL 36 via Core Engine