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Compound Detail

CHEMBL2407900

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COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2407900
Phase Preclinical
Structure Type MOL
InChI Key GBUDRABUNBYJKG-WWAWLHJKSA-N
8
Targets
14
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
4.38
ALogP
6
HBA
2
HBD
86.4
PSA (Ų)
0.40
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 C29H28N6O2
MW 492.58
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.99

Activity Summary

IC50 14 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PLK4
CHEMBL3788
 IC50 9.21 8.72 0.6 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.75 6.75 180.0 2
Aurora kinase B
CHEMBL2185
 IC50 6.68 6.68 210.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.43 6.43 370.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.32 6.32 480.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.1 5.95 800.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 6.1 5.95 800.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 190.0 ng.hr.mL-1 Mus musculus
AUC 190.0 ng.hr.mL-1 Mus musculus
Cmax 186.77 nM Mus musculus
Cmax 182.71 nM Mus musculus
T1/2 0.03333 hr Mus musculus
T1/2 0.2333 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 = 0.61 nM 9.21 Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed ... 23829549
Serine/threonine-protein kinase PLK4 IC50 = 1.55 nM 8.81 Inhibition of PLK4 (unknown origin) by Lanthascreen Eu Kinase binding assay 35576702
Serine/threonine-protein kinase PLK4 IC50 = 7.3 nM 8.14 Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in ... 24867403
Receptor-type tyrosine-protein kinase FLT3 IC50 = 180.0 nM 6.75 Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay 23829549
Receptor-type tyrosine-protein kinase FLT3 IC50 = 180.0 nM 6.75 Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay 24867403
Aurora kinase B IC50 = 210.0 nM 6.68 Inhibition of aurora B (unknown origin) by FRET-based homogeneous assay 23829549
Aurora kinase A IC50 = 370.0 nM 6.43 Inhibition of aurora A (unknown origin) by FRET-based homogeneous assay 23829549
Vascular endothelial growth factor receptor 2 IC50 = 480.0 nM 6.32 Inhibition of KDR (unknown origin) by FRET-based homogeneous assay 23829549
Vascular endothelial growth factor receptor 2 IC50 = 480.0 nM 6.32 Inhibition of KDR (unknown origin) by FRET-based homogeneous assay 24867403
Cytochrome P450 2C9 IC50 = 800.0 nM 6.1 Inhibition of CYP2C9 (unknown origin) using MFC as substrate after 45 mins by fl... 23829549
Cytochrome P450 2C19 IC50 = 800.0 nM 6.1 Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluo... 24867403
Cytochrome P450 2C19 IC50 = 1600.0 nM 5.8 Inhibition of CYP2C19 (unknown origin) using MFC as substrate after 30 mins by f... 23829549
Cytochrome P450 2C9 IC50 = 1600.0 nM 5.8 Inhibition of CYP2C9 (unknown origin) using MFC substrate after 45 mins by fluor... 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
23829549 10.1021/jm400380m MDA-MB-468 4
23829549 10.1021/jm400380m Unchecked 4
23829549 10.1021/jm400380m Mus musculus 3
24867403 10.1021/jm5005336 Mus musculus 2
23829549 10.1021/jm400380m Cytochrome P450 1A2 1
23829549 10.1021/jm400380m Plasma 1
35576702 10.1016/j.ejmech.2022.114424 Serine/threonine-protein kinase PLK4 1
23829549 10.1021/jm400380m Serine/threonine-protein kinase PLK3 1
23829549 10.1021/jm400380m MCF7 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 Vascular endothelial growth factor receptor 2 1
23829549 10.1021/jm400380m Cytochrome P450 2D6 1
23829549 10.1021/jm400380m Cytochrome P450 2C19 1
23829549 10.1021/jm400380m Cytochrome P450 2C9 1
23829549 10.1021/jm400380m ADMET 1
23829549 10.1021/jm400380m Aurora kinase A 1
23829549 10.1021/jm400380m Aurora kinase B 1

Data from ChEMBL 36 via Core Engine