Compound Detail

CHEMBL3353347

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CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3353347
Phase	Preclinical
Structure Type	MOL
InChI Key	NZBZBQUHFXSFOR-VXPCJWDYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.5

MW (Da)

5.17

ALogP

HBA

HBD

61.0

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 9.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PLK4 CHEMBL3788	IC50	9.23	9.0133	0.6	3
Aurora kinase B CHEMBL2185	IC50	8.19	8.19	6.4	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.96	7.96	11.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.96	6.96	110.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.51	5.51	3100.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.3	5.15	5000.0	2

Parameter	Value	Units	Species
AUC	310.0	ng.hr.mL-1	Mus musculus
AUC	7200.0	ng.hr.mL-1	Mus musculus
AUC	260.0	ng.hr.mL-1	Mus musculus
Cmax	667.37	nM	Mus musculus
Cmax	5983.34	nM	Mus musculus
Cmax	253.14	nM	Mus musculus
T1/2	0.2167	hr	Mus musculus
T1/2	1.0	hr	Homo sapiens
T1/2	0.2167	hr	Mus musculus
t1/2	-	-	Rattus norvegicus
t1/2	-	-	Canis lupus familiaris
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	=	0.59	nM	9.23	Inhibition of PLK4 (unknown origin) by ELISA	25723005
Serine/threonine-protein kinase PLK4	IC50	=	1.1	nM	8.96	Inhibition of PLK4 (unknown origin) by ELISA	25723005
Serine/threonine-protein kinase PLK4	IC50	=	1.4	nM	8.85	Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in ...	24867403
Aurora kinase B	IC50	=	6.4	nM	8.19	Inhibition of AURKB (unknown origin) by FRET-based homogeneous assay	24867403
Receptor-type tyrosine-protein kinase FLT3	IC50	=	11.0	nM	7.96	Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay	24867403
Vascular endothelial growth factor receptor 2	IC50	=	110.0	nM	6.96	Inhibition of KDR (unknown origin) by FRET-based homogeneous assay	24867403
Cytochrome P450 2D6	IC50	=	3100.0	nM	5.51	Inhibition of CYP2D6 (unknown origin) using AMMC substrate after 45 mins by fluo...	24867403
Cytochrome P450 3A4	IC50	=	5000.0	nM	5.3	Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence ass...	25723005
Cytochrome P450 3A4	IC50	=	10000.0	nM	5.0	Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence ass...	25723005

PubMed	DOI	Target Context	# Activities
24867403	10.1021/jm5005336	Mus musculus	5
25723005	10.1021/jm5005336	Liver microsome	3
25723005	10.1021/jm5005336	Serine/threonine-protein kinase PLK4	2
25723005	10.1021/jm5005336	MDA-MB-468	2
24867403	10.1021/jm5005336	MDA-MB-468	2
25723005	10.1021/jm5005336	Mus musculus	2
25723005	10.1021/jm5005336	MDA-MB-231	2
25723005	10.1021/jm5005336	MCF7	2
25723005	10.1021/jm5005336	HCC1954	2
25723005	10.1021/jm5005336	Cytochrome P450 3A4	2
25723005	10.1021/jm5005336	HMEC	2
24867403	10.1021/jm5005336	Serine/threonine-protein kinase PLK4	1
24867403	10.1021/jm5005336	ADMET	1
24867403	10.1021/jm5005336	Cytochrome P450 2C19	1
24867403	10.1021/jm5005336	NON-PROTEIN TARGET	1
24867403	10.1021/jm5005336	MDA-MB-231	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 2C9	1
24867403	10.1021/jm5005336	Aurora kinase B	1

Data from ChEMBL 36 via Core Engine