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Compound Detail

CHEMBL391437

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c1ccc2c(-c3cnc4[nH]nc(-c5nc6ccccc6[nH]5)c4c3)cncc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391437
Phase Preclinical
Structure Type MOL
InChI Key UBDAMLJKQGPQFB-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
4.72
ALogP
4
HBA
2
HBD
83.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14N6
MW 362.40
Aromatic Rings 6
Heavy Atoms 28
NP-Likeness -0.99

Activity Summary

IC50 11 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.64 7.64 23.0 1
Unchecked
CHEMBL612545
 IC50 7.64 7.64 23.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.85 6.85 140.0 1
HCT-116
CHEMBL394
 IC50 6.26 6.26 550.0 2
A-375
CHEMBL613859
 IC50 6.06 6.06 870.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.84 5.84 1460.0 2
HeLa
CHEMBL399
 IC50 5.77 5.77 1700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 23.0 nM 7.64 Inhibition of CDK1/Cyclin B by Flashplate assay 17234412
Cyclin-dependent kinase 1 IC50 = 23.0 nM 7.64 Inhibition of CDK1 17532631
Receptor tyrosine-protein kinase erbB-2 IC50 = 140.0 nM 6.85 Inhibition of HER2 17532631
HCT-116 IC50 = 550.0 nM 6.26 Antiproliferative activity against human HCT116 cells assessed as [14C]thymidine... 17234412
HCT-116 IC50 = 550.0 nM 6.26 Antiproliferative activity against human HCT116 cells 17532631
A-375 IC50 = 870.0 nM 6.06 Antiproliferative activity against human A375 cells assessed as [14C]thymidine i... 17234412
A-375 IC50 = 870.0 nM 6.06 Antiproliferative activity against human A375 cells 17532631
Vascular endothelial growth factor receptor 2 IC50 = 1460.0 nM 5.84 Inhibition of VEGFR2 17234412
Vascular endothelial growth factor receptor 2 IC50 = 1460.0 nM 5.84 Inhibition of VEGFR2 17532631
HeLa IC50 = 1700.0 nM 5.77 Antiproliferative activity against human HeLa cells assessed as [14C]thymidine i... 17234412
HeLa IC50 = 1700.0 nM 5.77 Antiproliferative activity against human HeLa cells 17532631

Literature References

PubMed DOI Target Context # Activities
17234412 10.1016/j.bmcl.2006.12.031 Unchecked 2
17234412 10.1016/j.bmcl.2006.12.031 HeLa 1
17234412 10.1016/j.bmcl.2006.12.031 A-375 1
17234412 10.1016/j.bmcl.2006.12.031 HCT-116 1
17234412 10.1016/j.bmcl.2006.12.031 Vascular endothelial growth factor receptor 2 1
17532631 10.1016/j.bmcl.2007.05.029 HeLa 1
17532631 10.1016/j.bmcl.2007.05.029 Vascular endothelial growth factor receptor 2 1
17532631 10.1016/j.bmcl.2007.05.029 HCT-116 1
17532631 10.1016/j.bmcl.2007.05.029 A-375 1
17532631 10.1016/j.bmcl.2007.05.029 Receptor tyrosine-protein kinase erbB-2 1
17532631 10.1016/j.bmcl.2007.05.029 Unchecked 1
17532631 10.1016/j.bmcl.2007.05.029 Proto-oncogene tyrosine-protein kinase receptor Ret 1
17532631 10.1016/j.bmcl.2007.05.029 Cyclin-dependent kinase 1 1

Data from ChEMBL 36 via Core Engine