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

CHEMBL3353341

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
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353341
Phase Preclinical
Structure Type MOL
InChI Key XMHCFCMVNKTYOH-ZBVNWKHZSA-N
6
Targets
11
Activities
1
Assay Types
19
PK Parameters
20
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
4.27
ALogP
6
HBA
2
HBD
86.4
PSA (Ų)
0.42
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 C30H30N6O2
MW 506.61
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.44

Activity Summary

IC50 11 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PLK4
CHEMBL3788
 IC50 9.12 8.89 0.8 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.62 7.62 24.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.82 5.81 1500.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.8 5.75 1600.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.7 5.7 2000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.68 5.31 2100.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 450.0 ng.hr.mL-1 Mus musculus
AUC 380.0 ng.hr.mL-1 Mus musculus
AUC - - Mus musculus
AUC 330.0 ng.hr.mL-1 Rattus norvegicus
AUC 250.0 ng.hr.mL-1 Rattus norvegicus
CL 51.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 394.78 nM Mus musculus
Cmax 394.78 nM Mus musculus
Cmax - - Mus musculus
F 15.0 % Rattus norvegicus
T1/2 0.15 hr Mus musculus
T1/2 0.2667 hr Homo sapiens
T1/2 0.1 hr Mus musculus
t1/2 - - Rattus norvegicus
t1/2 - - Canis lupus familiaris
T1/2 0.1833 hr Homo sapiens
T1/2 0.15 hr Mus musculus
T1/2 0.2667 hr Homo sapiens
T1/2 2.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase PLK4 IC50 = 0.75 nM 9.12 Inhibition of PLK4 (unknown origin) by ELISA 25723005
Serine/threonine-protein kinase PLK4 IC50 = 2.2 nM 8.66 Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in ... 24867403
Receptor-type tyrosine-protein kinase FLT3 IC50 = 24.0 nM 7.62 Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay 24867403
Cytochrome P450 2C19 IC50 = 1500.0 nM 5.82 Inhibition of CYP2C19 (unknown origin) by fluorescence assay 25723005
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 2C19 IC50 = 1600.0 nM 5.8 Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluo... 24867403
Vascular endothelial growth factor receptor 2 IC50 = 2000.0 nM 5.7 Inhibition of KDR (unknown origin) by FRET-based homogeneous assay 24867403
Cytochrome P450 2C9 IC50 = 2000.0 nM 5.7 Inhibition of CYP2C9 (unknown origin) by fluorescence assay 25723005
Cytochrome P450 3A4 IC50 = 2100.0 nM 5.68 Inhibition of CYP3A4 (unknown origin) using BFC substrate after 30 mins by fluor... 24867403
Cytochrome P450 3A4 IC50 = 5600.0 nM 5.25 Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence ass... 25723005
Cytochrome P450 3A4 IC50 = 10000.0 nM 5.0 Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence ass... 25723005

Literature References

PubMed DOI Target Context # Activities
27592744 10.1016/j.bmcl.2016.08.063 ADMET 9
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 Cytochrome P450 2D6 1
25723005 10.1021/jm5005336 MDA-MB-468 1
25723005 10.1021/jm5005336 Serine/threonine-protein kinase PLK4 1
24867403 10.1021/jm5005336 Liver 1
24867403 10.1021/jm5005336 ADMET 1
24867403 10.1021/jm5005336 No relevant target 1
24867403 10.1021/jm5005336 Cytochrome P450 3A4 1
27592744 10.1016/j.bmcl.2016.08.063 Platelet-derived growth factor receptor beta 1
24867403 10.1021/jm5005336 Cytochrome P450 2C19 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 MDA-MB-468 1
24867403 10.1021/jm5005336 Receptor-type tyrosine-protein kinase FLT3 1
24867403 10.1021/jm5005336 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine