Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3353337

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1Nc2ccccc2/C1=C/c1ccc2cn[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353337
Phase Preclinical
Structure Type MOL
InChI Key MPFUDUPAOWHBRQ-QPEQYQDCSA-N
7
Targets
7
Activities
1
Assay Types
4
PK Parameters
15
Publications
0
Known Names

Molecular Properties

261.3
MW (Da)
3.06
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.66
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 C16H11N3O
MW 261.28
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.89

Activity Summary

IC50 7 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1A2
CHEMBL3356
 IC50 7.3 7.3 50.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.85 6.85 140.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 6.68 6.68 210.0 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
 IC50 6.64 6.64 230.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.3 6.3 500.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.6 5.6 2500.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 61.0 ng.hr.mL-1 Mus musculus
Cmax 42.1 nM Mus musculus
T1/2 0.08333 hr Mus musculus
T1/2 0.9 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1A2 IC50 = 50.0 nM 7.3 Inhibition of CYP1A2 (unknown origin) using CEC substrate after 15 mins by fluor... 24867403
Receptor-type tyrosine-protein kinase FLT3 IC50 = 140.0 nM 6.85 Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay 24867403
Cytochrome P450 2C19 IC50 = 210.0 nM 6.68 Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluo... 24867403
Serine/threonine-protein kinase PLK4 IC50 = 230.0 nM 6.64 Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in ... 24867403
Cytochrome P450 2C9 IC50 = 500.0 nM 6.3 Inhibition of CYP2C9 (unknown origin) using MFC substrate after 45 mins by fluor... 24867403
Vascular endothelial growth factor receptor 2 IC50 = 2500.0 nM 5.6 Inhibition of KDR (unknown origin) by FRET-based homogeneous assay 24867403
Cytochrome P450 3A4 IC50 = 10000.0 nM 5.0 Inhibition of CYP3A4 (unknown origin) using BFC substrate after 30 mins by fluor... 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