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Compound Detail

CHEMBL388956

ARISTOLACTAM AIIIA
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COc1c(O)cc2c3c(cc4ccc(O)cc4c13)NC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388956
Name ARISTOLACTAM AIIIA
Phase Preclinical
Structure Type MOL
InChI Key PFXGXKFPTAJYHV-UHFFFAOYSA-N
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
2.98
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H11NO4
MW 281.27
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 1.61

Activity Summary

IC50 12 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.85 6.85 140.0 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.7 6.685 200.0 2
Cyclin-dependent kinase 4
CHEMBL331
 IC50 5.85 5.775 1420.0 2
Aurora kinase B
CHEMBL2185
 IC50 5.67 5.67 2140.0 1
MCF7
CHEMBL387
 IC50 5.52 5.52 3000.0 1
Aurora kinase A
CHEMBL4722
 IC50 5.3 5.3 5000.0 1
T-cell
CHEMBL614309
 IC50 4.73 4.73 18500.0 1
B-cell
CHEMBL614701
 IC50 4.72 4.72 19200.0 1
Unchecked
CHEMBL612545
 IC50 4.45 4.45 35335.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2 IC50 = 140.0 nM 6.85 Inhibition of CDK2 20097066
Cyclin-dependent kinase 2 IC50 = 140.0 nM 6.85 Inhibition of CDK2 20097074
Cyclin-dependent kinase 1 IC50 = 200.0 nM 6.7 Inhibition of CDC2 20097066
Cyclin-dependent kinase 1 IC50 = 214.0 nM 6.67 Inhibition of CDC2 20097074
Cyclin-dependent kinase 4 IC50 = 1420.0 nM 5.85 Inhibition of CDK4 20097074
Cyclin-dependent kinase 4 IC50 = 2000.0 nM 5.7 Inhibition of CDK4 20097066
Aurora kinase B IC50 = 2140.0 nM 5.67 Inhibition of Aurora 2 kinase 20097074
MCF7 IC50 = 3000.0 nM 5.52 Antiproliferative activity against human MCF7 cells by clonogenicity assay 20097066
Aurora kinase A IC50 = 5000.0 nM 5.3 Inhibition of AUR2 20097066
T-cell IC50 = 18500.0 nM 4.73 Inhibition of ConA-induced BALB/c mouse T cell proliferation 17081761
B-cell IC50 = 19200.0 nM 4.72 Inhibition of LPS-induced BALB/c mouse B cell proliferation 17081761
Unchecked IC50 = 35335.0 nM 4.45 Inhibition of MAPK 20097074

Literature References

PubMed DOI Target Context # Activities
10978218 10.1021/np000063v Platelet 4
17081761 10.1016/j.bmc.2006.10.034 T-cell 2
20097066 10.1016/j.bmcl.2010.01.007 MCF7 2
17081761 10.1016/j.bmc.2006.10.034 ADMET 1
17081761 10.1016/j.bmc.2006.10.034 B-cell 1
17081761 10.1016/j.bmc.2006.10.034 Unchecked 1
20097066 10.1016/j.bmcl.2010.01.007 Cyclin-dependent kinase 2 1
20097066 10.1016/j.bmcl.2010.01.007 Cyclin-dependent kinase 1 1
20097066 10.1016/j.bmcl.2010.01.007 Cyclin-dependent kinase 4 1
20097066 10.1016/j.bmcl.2010.01.007 Aurora kinase A 1
20097066 10.1016/j.bmcl.2010.01.007 Unchecked 1
20097074 10.1016/j.bmcl.2010.01.018 Cyclin-dependent kinase 2 1
20097074 10.1016/j.bmcl.2010.01.018 Cyclin-dependent kinase 1 1
20097074 10.1016/j.bmcl.2010.01.018 Cyclin-dependent kinase 4 1
20097074 10.1016/j.bmcl.2010.01.018 Aurora kinase B 1
20097074 10.1016/j.bmcl.2010.01.018 Unchecked 1

Data from ChEMBL 36 via Core Engine