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Compound Detail

CHEMBL3353338

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O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2cn[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353338
Phase Preclinical
Structure Type MOL
InChI Key RJUIETDWZAGQNR-GUYCJALGSA-N
4
Targets
7
Activities
1
Assay Types
4
PK Parameters
15
Publications
0
Known Names

Molecular Properties

275.3
MW (Da)
2.94
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13N3O
MW 275.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.04

Activity Summary

IC50 7 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PLK4
CHEMBL3788
 IC50 6.26 6.055 550.0 4
Aurora kinase B
CHEMBL2185
 IC50 5.7 5.7 2000.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.5 5.5 3200.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1620.0 ng.hr.mL-1 Mus musculus
Cmax 4358.72 nM Mus musculus
T1/2 0.8167 hr Mus musculus
T1/2 1.0 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 = 550.0 nM 6.26 Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection s... -
Serine/threonine-protein kinase PLK4 IC50 = 550.0 nM 6.26 Inhibition Assay: Active PLK4 was purified from an E. coli expression system as ... -
Serine/threonine-protein kinase PLK4 IC50 = 1000.0 nM 6.0 Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in ... 24867403
Serine/threonine-protein kinase PLK4 IC50 = 2000.0 nM 5.7 Inhibition Assay: Active PLK4 was purified from an E. coli expression system as ... -
Aurora kinase B IC50 = 2000.0 nM 5.7 Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 3200.0 nM 5.5 Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay 24867403
Cytochrome P450 2C19 IC50 = 10000.0 nM 5.0 Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluo... 24867403

Literature References

PubMed DOI Target Context # Activities
24867403 10.1021/jm5005336 Mus musculus 2
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 Vascular endothelial growth factor receptor 2 1
24867403 10.1021/jm5005336 Receptor-type tyrosine-protein kinase FLT3 1
24867403 10.1021/jm5005336 Serine/threonine-protein kinase PLK4 1
24867403 10.1021/jm5005336 Cytochrome P450 2D6 1
24867403 10.1021/jm5005336 Cytochrome P450 3A4 1
24867403 10.1021/jm5005336 MCF7 1
24867403 10.1021/jm5005336 MDA-MB-468 1
24867403 10.1021/jm5005336 No relevant target 1
24867403 10.1021/jm5005336 ADMET 1
24867403 10.1021/jm5005336 Liver 1
24867403 10.1021/jm5005336 Liver microsome 1

Data from ChEMBL 36 via Core Engine