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Compound Detail

CHEMBL1240969

ALOISINE B
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CC(C)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1240969
Name ALOISINE B
Phase Preclinical
Structure Type MOL
InChI Key RJCSVKWAOJXHLM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

269.8
MW (Da)
5.61
ALogP
0
HBA
1
HBD
15.8
PSA (Ų)
0.62
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16ClN
MW 269.77
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.41

Activity Summary

IC50 2 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.12 6.12 750.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 6.07 6.07 850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 750.0 nM 6.12 Inhibition of GSK3 15559249
Cyclin-dependent kinase 1/cyclin B IC50 = 850.0 nM 6.07 Inhibition of CDK1/cyclinB 15559249

Literature References

PubMed DOI Target Context # Activities
15559249 10.1016/j.tips.2004.07.006 Unchecked 1
15559249 10.1016/j.tips.2004.07.006 Cyclin-dependent kinase 1/cyclin B 1

Data from ChEMBL 36 via Core Engine