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Compound Detail

CHEMBL2407897

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CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(/C=C4/C(=O)Nc5ccccc54)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2407897
Phase Preclinical
Structure Type MOL
InChI Key HCLJFCCORISDCX-NLUXTTPZSA-N
7
Targets
13
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
5.29
ALogP
3
HBA
2
HBD
61.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N4O
MW 420.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.60

Activity Summary

IC50 13 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PLK4
CHEMBL3788
 IC50 8.7 8.5 2.0 3
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.66 7.66 22.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.46 7.46 35.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.03 5.515 940.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 6.0 6.0 1000.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.89 5.87 1300.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 5.05 5.05 8900.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 830.0 ng.hr.mL-1 Mus musculus
Cmax 2068.87 nM Mus musculus
T1/2 0.1167 hr Mus musculus
T1/2 0.6667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase PLK4 IC50 = 2.0 nM 8.7 Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed ... 23829549
Serine/threonine-protein kinase PLK4 IC50 = 4.0 nM 8.4 Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in ... 24867403
Serine/threonine-protein kinase PLK4 IC50 = 4.0 nM 8.4 Inhibition of PLK-4 (unknown origin) 25791677
Vascular endothelial growth factor receptor 2 IC50 = 22.0 nM 7.66 Inhibition of KDR (unknown origin) by FRET-based homogeneous assay 24867403
Receptor-type tyrosine-protein kinase FLT3 IC50 = 35.0 nM 7.46 Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay 24867403
Cytochrome P450 3A4 IC50 = 940.0 nM 6.03 Inhibition of CYP3A4 (unknown origin) using BFC substrate after 30 mins by fluor... 24867403
Cytochrome P450 2C19 IC50 = 1000.0 nM 6.0 Inhibition of CYP2C19 (unknown origin) using MFC as substrate after 30 mins by f... 23829549
Cytochrome P450 2C19 IC50 = 1000.0 nM 6.0 Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluo... 24867403
Cytochrome P450 2C9 IC50 = 1300.0 nM 5.89 Inhibition of CYP2C9 (unknown origin) using MFC as substrate after 45 mins by fl... 23829549
Cytochrome P450 2C9 IC50 = 1400.0 nM 5.85 Inhibition of CYP2C9 (unknown origin) using MFC substrate after 45 mins by fluor... 24867403
Cytochrome P450 2D6 IC50 = 9000.0 nM 5.05 Inhibition of CYP2D6 (unknown origin) using AMMC as substrate after 30 mins by f... 23829549
Cytochrome P450 2D6 IC50 = 8900.0 nM 5.05 Inhibition of CYP2D6 (unknown origin) using AMMC substrate after 45 mins by fluo... 24867403
Cytochrome P450 3A4 IC50 = 10000.0 nM 5.0 Inhibition of CYP3A4 (unknown origin) after 10 mins by fluorescence assay 23829549

Literature References

PubMed DOI Target Context # Activities
24867403 10.1021/jm5005336 Mus musculus 2
23829549 10.1021/jm400380m MCF7 1
25791677 10.1016/j.ejmech.2015.03.020 Serine/threonine-protein kinase PLK4 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 Cytochrome P450 2C19 1
23829549 10.1021/jm400380m Serine/threonine-protein kinase PLK4 1
23829549 10.1021/jm400380m Serine/threonine-protein kinase PLK1 1
23829549 10.1021/jm400380m Serine/threonine-protein kinase PLK2 1
23829549 10.1021/jm400380m Serine/threonine-protein kinase PLK3 1
23829549 10.1021/jm400380m ADMET 1
23829549 10.1021/jm400380m MDA-MB-468 1
23829549 10.1021/jm400380m MDA-MB-231 1
23829549 10.1021/jm400380m SK-BR-3 1
23829549 10.1021/jm400380m HCC1954 1
23829549 10.1021/jm400380m Cytochrome P450 3A4 1
23829549 10.1021/jm400380m Cytochrome P450 1A2 1
23829549 10.1021/jm400380m Cytochrome P450 2D6 1
23829549 10.1021/jm400380m Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine