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Compound Detail

CHEMBL3353354

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O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCOCC4)cc3)n[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353354
Phase Preclinical
Structure Type MOL
InChI Key RBNRSVPXZPBXCD-LUCHDKOYSA-N
7
Targets
11
Activities
1
Assay Types
18
PK Parameters
20
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
4.94
ALogP
4
HBA
2
HBD
70.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28N4O2
MW 476.58
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.23

Activity Summary

IC50 11 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PLK4
CHEMBL3788
 IC50 8.85 8.745 1.4 2
Aurora kinase B
CHEMBL2185
 IC50 7.31 7.31 49.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.03 7.03 93.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.16 6.005 700.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 6.1 5.925 800.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.85 5.85 1400.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.57 5.385 2700.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 4300.0 ng.hr.mL-1 Mus musculus
AUC 10000.0 ng.hr.mL-1 Mus musculus
AUC 312.0 ng.hr.mL-1 Rattus norvegicus
AUC 478.0 ng.hr.mL-1 Rattus norvegicus
AUC 515.0 ng.hr.mL-1 Canis lupus familiaris
AUC 250.0 ng.hr.mL-1 Canis lupus familiaris
CL 53.33 mL.min-1.kg-1 Rattus norvegicus
CL 33.33 mL.min-1.kg-1 Canis lupus familiaris
Cmax 3776.91 nM Mus musculus
Cmax 7343.99 nM Mus musculus
F 31.0 % Rattus norvegicus
F 9.7 % Canis lupus familiaris
T1/2 0.25 hr Mus musculus
T1/2 0.1217 hr Rattus norvegicus
T1/2 0.07833 hr Canis lupus familiaris
T1/2 0.75 hr Homo sapiens
T1/2 1.4 hr Rattus norvegicus
T1/2 3.2 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase PLK4 IC50 = 1.4 nM 8.85 Inhibition of PLK4 (unknown origin) by ELISA 25723005
Serine/threonine-protein kinase PLK4 IC50 = 2.3 nM 8.64 Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in ... 24867403
Aurora kinase B IC50 = 49.0 nM 7.31 Inhibition of AURKB (unknown origin) by FRET-based homogeneous assay 24867403
Receptor-type tyrosine-protein kinase FLT3 IC50 = 93.0 nM 7.03 Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay 24867403
Cytochrome P450 2C9 IC50 = 700.0 nM 6.16 Inhibition of CYP2C9 (unknown origin) by fluorescence assay 25723005
Cytochrome P450 2C19 IC50 = 800.0 nM 6.1 Inhibition of CYP2C19 (unknown origin) by fluorescence assay 25723005
Cytochrome P450 2C9 IC50 = 1400.0 nM 5.85 Inhibition of CYP2C9 (unknown origin) using MFC substrate after 45 mins by fluor... 24867403
Vascular endothelial growth factor receptor 2 IC50 = 1400.0 nM 5.85 Inhibition of KDR (unknown origin) by FRET-based homogeneous assay 24867403
Cytochrome P450 2C19 IC50 = 1800.0 nM 5.75 Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluo... 24867403
Cytochrome P450 3A4 IC50 = 2700.0 nM 5.57 Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence ass... 25723005
Cytochrome P450 3A4 IC50 = 6300.0 nM 5.2 Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence ass... 25723005

Literature References

PubMed DOI Target Context # Activities
25723005 10.1021/jm5005336 Rattus norvegicus 5
25723005 10.1021/jm5005336 Canis familiaris 5
25723005 10.1021/jm5005336 Liver microsome 3
25723005 10.1021/jm5005336 Cytochrome P450 3A4 2
24867403 10.1021/jm5005336 Mus musculus 2
25723005 10.1021/jm5005336 Mus musculus 2
24867403 10.1021/jm5005336 MDA-MB-468 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 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
24867403 10.1021/jm5005336 Unchecked 1

Data from ChEMBL 36 via Core Engine