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

CHEMBL502124

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
CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL502124
Phase Preclinical
Structure Type MOL
InChI Key AKSIZPIFQAYJGF-UHFFFAOYSA-N
8
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

588.1
MW (Da)
5.72
ALogP
7
HBA
3
HBD
102.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H31ClFN7O2
MW 588.09
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.73

Activity Summary

IC50 17 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H82
CHEMBL2366077
 IC50 9.0 9.0 1.0 1
SK-N-BE(2)
CHEMBL5058623
 IC50 9.0 9.0 1.0 1
Aurora kinase A
CHEMBL4722
 IC50 8.47 7.1867 3.4 6
Aurora kinase B
CHEMBL2185
 IC50 7.26 6.365 55.0 2
HCT-116
CHEMBL394
 IC50 6.72 6.72 190.0 2
HeLa
CHEMBL399
 IC50 6.38 6.38 416.0 1
HT-29
CHEMBL384
 IC50 5.54 5.4433 2900.0 3
KCL-22
CHEMBL4296452
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-BE(2) IC50 = 1.0 nM 9.0 Growth inhibition of human SKNBE2 cells assessed as reduction in cell viability ... 34009981
NCI-H82 IC50 = 1.0 nM 9.0 Growth inhibition of human NCI-H82 cells assessed as reduction in cell viability... 34009981
Aurora kinase A IC50 = 3.4 nM 8.47 Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21... 19402633
Aurora kinase A IC50 = 3.4 nM 8.47 Inhibition of Aurora A kinase (unknown origin) 28918096
Aurora kinase A IC50 = 3.4 nM 8.47 Inhibition of recombinant GST-tagged N-terminal truncated human Aurora A (123 to... 34009981
Aurora kinase B IC50 = 55.0 nM 7.26 Inhibition of N-terminal flag-tagged Aurora B E161T mutant expressed in Escheric... 19402633
HCT-116 IC50 = 190.0 nM 6.72 Antiproliferative activity against human HCT116 cells after 4 days by celltiter ... 19402633
HCT-116 IC50 = 190.0 nM 6.72 Growth inhibition of human HCT116 cells by XTT assay 28918096
Aurora kinase A IC50 = 390.0 nM 6.41 Inhibition of Aurora A in human HCT116 cells assessed as complete failure of cen... 19402633
HeLa IC50 = 416.0 nM 6.38 Growth inhibition of human HeLa cells by XTT assay 28918096
Aurora kinase A IC50 = 2000.0 nM 5.7 Inhibition of N-terminal flag-tagged Aurora A T217E mutant expressed in Escheric... 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
HT-29 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human HT-29 cells after 4 days by celltiter a... 19402633
HT-29 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human HT-29 cells 28918096
Aurora kinase B IC50 = 3400.0 nM 5.47 Inhibition of N-terminal flag-tagged Aurora B expressed in Escherichia coli BL21... 19402633
KCL-22 IC50 = 5000.0 nM 5.3 Induction of apoptosis in human KCL22 cells by Annexin V staining based assay 28918096
HT-29 IC50 = 5600.0 nM 5.25 Growth inhibition of human HT-29 cells by XTT assay 28918096

Literature References

PubMed DOI Target Context # Activities
19402633 10.1021/jm9000314 Aurora kinase A 5
33691794 10.1186/s13148-021-01037-1 A549 4
19402633 10.1021/jm9000314 Aurora kinase B 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
28918096 10.1016/j.ejmech.2017.08.045 Unchecked 2
28918096 10.1016/j.ejmech.2017.08.045 HT-29 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
28918096 10.1016/j.ejmech.2017.08.045 HeLa 1
19402633 10.1021/jm9000314 Targeting protein for Xklp2 1
34009981 10.1021/acs.jmedchem.0c01806 SK-N-BE(2) 1
34009981 10.1021/acs.jmedchem.0c01806 NCI-H82 1
34009981 10.1021/acs.jmedchem.0c01806 Aurora kinase A 1
19402633 10.1021/jm9000314 Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
19402633 10.1021/jm9000314 Cyclin-dependent kinase 2 1
28918096 10.1016/j.ejmech.2017.08.045 KCL-22 1
28918096 10.1016/j.ejmech.2017.08.045 HCT-116 1
28918096 10.1016/j.ejmech.2017.08.045 Aurora kinase A 1
19402633 10.1021/jm9000314 HT-29 1

Data from ChEMBL 36 via Core Engine