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Compound Detail

CHEMBL2380845

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O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2380845
Phase Preclinical
Structure Type MOL
InChI Key XLSPYLMTRXPYKY-UHFFFAOYSA-N
14
Targets
15
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
5.07
ALogP
4
HBA
3
HBD
86.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18N4O2
MW 406.45
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.92

Activity Summary

IC50 15 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase B
CHEMBL2185
 IC50 9.0 7.84 1.0 2
Aurora kinase A
CHEMBL4722
 IC50 8.4 8.4 4.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.82 7.82 15.0 1
LIM domain kinase 1
CHEMBL3836
 IC50 7.44 7.44 36.0 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
 IC50 7.39 7.39 41.0 1
Activated CDC42 kinase 1
CHEMBL4599
 IC50 6.83 6.83 149.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.76 6.76 175.0 1
Serine/threonine-protein kinase SIK1
CHEMBL6082
 IC50 6.68 6.68 211.0 1
MIA PaCa-2
CHEMBL614725
 IC50 6.48 6.48 329.0 1
Serine/threonine-protein kinase WNK3
CHEMBL6055
 IC50 6.4 6.4 401.0 1
Mitogen-activated protein kinase 13
CHEMBL2939
 IC50 6.39 6.39 411.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 6.38 6.38 417.0 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 6.09 6.09 819.0 1
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 6.02 6.02 958.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase B IC50 = 1.0 nM 9.0 Inhibition of aurora-B (unknown origin) 23570792
Aurora kinase A IC50 = 4.0 nM 8.4 Inhibition of aurora-A (unknown origin) 23570792
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 15.0 nM 7.82 Inhibition of Ret (unknown origin) 23570792
LIM domain kinase 1 IC50 = 36.0 nM 7.44 Inhibition of LIMK1 (unknown origin) 23570792
Serine/threonine-protein kinase Chk2 IC50 = 41.0 nM 7.39 Inhibition of CHK2 (unknown origin) 23570792
Activated CDC42 kinase 1 IC50 = 149.0 nM 6.83 Inhibition of ACK1 (unknown origin) 23570792
Fibroblast growth factor receptor 1 IC50 = 175.0 nM 6.76 Inhibition of FGFR1 (unknown origin) 23570792
Aurora kinase B IC50 = 208.0 nM 6.68 Inhibition of aurora-B in human MIAPaCa2 cells assessed as reduction of phosphor... 23570792
Serine/threonine-protein kinase SIK1 IC50 = 211.0 nM 6.68 Inhibition of SIK (unknown origin) 23570792
MIA PaCa-2 IC50 = 329.0 nM 6.48 Antiproliferative activity against human MIAPaCa2 cells 23570792
Serine/threonine-protein kinase WNK3 IC50 = 401.0 nM 6.4 Inhibition of WNK3 (unknown origin) 23570792
Mitogen-activated protein kinase 13 IC50 = 411.0 nM 6.39 Inhibition of SAPK4 (unknown origin) 23570792
Vascular endothelial growth factor receptor 3 IC50 = 417.0 nM 6.38 Inhibition of Flt4 (unknown origin) 23570792
High affinity nerve growth factor receptor IC50 = 819.0 nM 6.09 Inhibition of TrkA (unknown origin) 23570792
Tyrosine-protein kinase HCK IC50 = 958.0 nM 6.02 Inhibition of Hck (unknown origin) 23570792

Literature References

PubMed DOI Target Context # Activities
23570792 10.1016/j.bmcl.2013.03.008 Aurora kinase B 2
23570792 10.1016/j.bmcl.2013.03.008 No relevant target 1
23570792 10.1016/j.bmcl.2013.03.008 MIA PaCa-2 1
23570792 10.1016/j.bmcl.2013.03.008 Tyrosine-protein kinase HCK 1
23570792 10.1016/j.bmcl.2013.03.008 High affinity nerve growth factor receptor 1
23570792 10.1016/j.bmcl.2013.03.008 Vascular endothelial growth factor receptor 3 1
23570792 10.1016/j.bmcl.2013.03.008 Mitogen-activated protein kinase 13 1
23570792 10.1016/j.bmcl.2013.03.008 Serine/threonine-protein kinase WNK3 1
23570792 10.1016/j.bmcl.2013.03.008 Serine/threonine-protein kinase SIK1 1
23570792 10.1016/j.bmcl.2013.03.008 Fibroblast growth factor receptor 1 1
23570792 10.1016/j.bmcl.2013.03.008 Activated CDC42 kinase 1 1
23570792 10.1016/j.bmcl.2013.03.008 Serine/threonine-protein kinase Chk2 1
23570792 10.1016/j.bmcl.2013.03.008 LIM domain kinase 1 1
23570792 10.1016/j.bmcl.2013.03.008 Proto-oncogene tyrosine-protein kinase receptor Ret 1
23570792 10.1016/j.bmcl.2013.03.008 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine