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Compound Detail

CHEMBL1822492

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Cc1cc(Nc2nc(Sc3ccc(NC(=O)CNC4CCCC4)cc3)nn3cccc23)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1822492
Phase Preclinical
Structure Type MOL
InChI Key QKYQHNYADWTLSP-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
4.13
ALogP
8
HBA
4
HBD
112.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N8OS
MW 462.58
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.90

Activity Summary

Kd 3 meas. best 7.85
IC50 2 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase C
CHEMBL3935
 Kd 7.85 7.85 14.0 1
Aurora kinase B
CHEMBL2185
 Kd 7.38 7.38 42.0 1
Aurora kinase A
CHEMBL4722
 Kd 6.84 6.84 143.0 1
HCT-116
CHEMBL394
 IC50 6.44 6.44 365.0 1
Aurora kinase B
CHEMBL2185
 IC50 6.18 6.18 655.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase C Kd = 14.0 nM 7.85 Binding affinity to Aurora C kinase catalytic domain by competitive binding assa... 21802948
Aurora kinase B Kd = 42.0 nM 7.38 Binding affinity to Aurora B kinase catalytic domain by competitive binding assa... 21802948
Aurora kinase A Kd = 143.0 nM 6.84 Binding affinity to Aurora A kinase catalytic domain by competitive binding assa... 21802948
HCT-116 IC50 = 365.0 nM 6.44 Antiproliferative activity against human HCT116 cells 21802948
Aurora kinase B IC50 = 655.0 nM 6.18 Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylatio... 21802948

Literature References

PubMed DOI Target Context # Activities
21802948 10.1016/j.bmcl.2011.07.027 Aurora kinase B 2
21802948 10.1016/j.bmcl.2011.07.027 HCT-116 1
21802948 10.1016/j.bmcl.2011.07.027 Aurora kinase C 1
21802948 10.1016/j.bmcl.2011.07.027 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine