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Compound Detail

CHEMBL3969370

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C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3969370
Phase Preclinical
Structure Type MOL
InChI Key CPKWRHVMDOSXKE-UHFFFAOYSA-N
10
Targets
12
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

533.6
MW (Da)
5.26
ALogP
7
HBA
3
HBD
119.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H27N7O3
MW 533.59
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.95

Activity Summary

IC50 10 meas. best 8.59
EC50 2 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.59 8.59 2.6 1
Aurora kinase A
CHEMBL4722
 EC50 8.24 8.24 5.8 1
Aurora kinase B
CHEMBL2185
 EC50 8.15 8.15 7.1 1
PC-3
CHEMBL390
 IC50 7.93 7.93 11.8 1
HEK293
CHEMBL614818
 IC50 7.8 7.8 15.8 1
Aurora kinase B
CHEMBL2185
 IC50 7.54 7.54 29.0 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
 IC50 7.36 7.36 43.5 1
Aurora kinase A
CHEMBL4722
 IC50 7.36 7.36 44.0 1
Aurora kinase C
CHEMBL3935
 IC50 7.2 7.2 63.0 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 6.12 6.12 754.0 1
HCT-116
CHEMBL394
 IC50 6.07 6.07 844.6 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 4.43 4.43 37000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.125 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 2.571 nM 8.59 Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... 28818446
Aurora kinase A EC50 = 5.8 nM 8.24 Inhibition of Aurora A auto-phosphorylation in human HCT116 cells after 4 hrs by... 28818446
Aurora kinase B EC50 = 7.1 nM 8.15 Inhibition of Aurora B in human HCT116 cells assessed as reduction in histone H3... 28818446
PC-3 IC50 = 11.82 nM 7.93 Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... 28818446
HEK293 IC50 = 15.81 nM 7.8 Cytotoxicity against human HEK293 cells assessed as reduction in cell viability ... 28818446
Aurora kinase B IC50 = 29.0 nM 7.54 Inhibition of recombinant full length His-tagged human Aurora B expressed in bac... 28818446
Serine/threonine-protein kinase PLK4 IC50 = 43.5 nM 7.36 Inhibition of GST-tagged human PLK4 (1 to 836 residues) by Lanthascreen binding ... 28818446
Aurora kinase A IC50 = 44.0 nM 7.36 Inhibition of recombinant full length His-tagged human Aurora A expressed in bac... 28818446
Aurora kinase C IC50 = 63.0 nM 7.2 Inhibition of recombinant full length GST-tagged human Aurora C expressed in bac... 28818446
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 754.0 nM 6.12 Inhibition of recombinant GST-tagged human LRRK2 (970 to 2527 residues) catalyti... 28818446
HCT-116 IC50 = 844.6 nM 6.07 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 28818446
Bromodomain-containing protein 4 IC50 = 37000.0 nM 4.43 Inhibition of BRD4 (unknown origin) by AlphaScreen assay 28818446

Literature References

PubMed DOI Target Context # Activities
28818446 10.1016/j.bmcl.2017.08.016 Tyrosine-protein kinase ABL1 15
28818446 10.1016/j.bmcl.2017.08.016 Epidermal growth factor receptor 12
28818446 10.1016/j.bmcl.2017.08.016 Receptor-type tyrosine-protein kinase FLT3 11
28818446 10.1016/j.bmcl.2017.08.016 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
28818446 10.1016/j.bmcl.2017.08.016 Mast/stem cell growth factor receptor Kit 9
28818446 10.1016/j.bmcl.2017.08.016 Proto-oncogene tyrosine-protein kinase receptor Ret 4
28818446 10.1016/j.bmcl.2017.08.016 ALK tyrosine kinase receptor 3
28818446 10.1016/j.bmcl.2017.08.016 Leucine-rich repeat serine/threonine-protein kinase 2 3
28818446 10.1016/j.bmcl.2017.08.016 Aurora kinase B 3
28818446 10.1016/j.bmcl.2017.08.016 Hepatocyte growth factor receptor 3
28818446 10.1016/j.bmcl.2017.08.016 Aurora kinase A 3
28818446 10.1016/j.bmcl.2017.08.016 Non-receptor tyrosine-protein kinase TYK2 2
28818446 10.1016/j.bmcl.2017.08.016 Cyclin-dependent kinase 11B 2
28818446 10.1016/j.bmcl.2017.08.016 Fibroblast growth factor receptor 3 2
28818446 10.1016/j.bmcl.2017.08.016 Ribosomal protein S6 kinase alpha-5 2
28818446 10.1016/j.bmcl.2017.08.016 Macrophage colony-stimulating factor 1 receptor 2
28818446 10.1016/j.bmcl.2017.08.016 Serine/threonine-protein kinase B-raf 2
28818446 10.1016/j.bmcl.2017.08.016 Ribosomal protein S6 kinase alpha-2 2
28818446 10.1016/j.bmcl.2017.08.016 Ribosomal protein S6 kinase alpha-1 2
28818446 10.1016/j.bmcl.2017.08.016 Ribosomal protein S6 kinase alpha-4 2

Data from ChEMBL 36 via Core Engine