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Compound Detail

CHEMBL508307

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CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL508307
Phase Preclinical
Structure Type MOL
InChI Key GAAHSFKFIMENOG-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

602.1
MW (Da)
5.24
ALogP
7
HBA
3
HBD
119.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29ClFN7O3
MW 602.07
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.56

Activity Summary

IC50 8 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 8.37 6.33 4.3 4
Aurora kinase B
CHEMBL2185
 IC50 7.24 6.335 57.0 2
HCT-116
CHEMBL394
 IC50 6.19 6.19 640.0 1
HT-29
CHEMBL384
 IC50 5.21 5.21 6200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 4.3 nM 8.37 Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21... 19402633
Aurora kinase B IC50 = 57.0 nM 7.24 Inhibition of N-terminal flag-tagged Aurora B E161T mutant expressed in Escheric... 19402633
HCT-116 IC50 = 640.0 nM 6.19 Antiproliferative activity against human HCT116 cells after 4 days by celltiter ... 19402633
Aurora kinase A IC50 = 1600.0 nM 5.8 Inhibition of Aurora A in human HCT116 cells assessed as complete failure of cen... 19402633
Aurora kinase A IC50 = 2500.0 nM 5.6 Inhibition of Aurora A in human HCT116 cells assessed as complete loss of phosph... 19402633
Aurora kinase A IC50 = 2800.0 nM 5.55 Inhibition of N-terminal flag-tagged Aurora A T217E mutant expressed in Escheric... 19402633
Aurora kinase B IC50 = 3700.0 nM 5.43 Inhibition of N-terminal flag-tagged Aurora B expressed in Escherichia coli BL21... 19402633
HT-29 IC50 = 6200.0 nM 5.21 Antiproliferative activity against human HT-29 cells after 4 days by celltiter a... 19402633

Literature References

PubMed DOI Target Context # Activities
19402633 10.1021/jm9000314 Aurora kinase A 6
19402633 10.1021/jm9000314 Aurora kinase B 5
19402633 10.1021/jm9000314 Cyclin-dependent kinase 2 2
19402633 10.1021/jm9000314 Serine/threonine-protein kinase pim-1 1
19402633 10.1021/jm9000314 Serine/threonine-protein kinase Nek4 1
19402633 10.1021/jm9000314 Serine/threonine-protein kinase Nek6 1
19402633 10.1021/jm9000314 High affinity nerve growth factor receptor 1
19402633 10.1021/jm9000314 Serine/threonine-protein kinase PAK 3 1
19402633 10.1021/jm9000314 Platelet-derived growth factor receptor alpha 1
19402633 10.1021/jm9000314 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1
19402633 10.1021/jm9000314 Phosphorylase b kinase gamma catalytic chain, skeletal muscle/heart isoform 1
19402633 10.1021/jm9000314 Proto-oncogene tyrosine-protein kinase Src 1
19402633 10.1021/jm9000314 Fibroblast growth factor receptor 1 1
19402633 10.1021/jm9000314 Serine/threonine-protein kinase PLK2 1
19402633 10.1021/jm9000314 Serine/threonine-protein kinase PLK3 1
19402633 10.1021/jm9000314 cAMP-dependent protein kinase catalytic subunit alpha 1
19402633 10.1021/jm9000314 Protein kinase C alpha type 1
19402633 10.1021/jm9000314 Rho-associated protein kinase 1 1
19402633 10.1021/jm9000314 Ribosomal protein S6 kinase alpha-1 1
19402633 10.1021/jm9000314 Ribosomal protein S6 kinase beta-1 1

Data from ChEMBL 36 via Core Engine