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Compound Detail

CHEMBL390715

ARISTOLACTAM BIII
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COc1ccc2cc3c4c(cc(OC)c(OC)c4c2c1)C(=O)N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390715
Name ARISTOLACTAM BIII
Phase Preclinical
Structure Type MOL
InChI Key OQKGOEOSXXHWFQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
3.58
ALogP
4
HBA
1
HBD
56.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H15NO4
MW 309.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.82

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B-cell
CHEMBL614701
 IC50 5.7 5.7 1980.0 1
T-cell
CHEMBL614309
 IC50 5.64 5.64 2290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B-cell IC50 = 1980.0 nM 5.7 Inhibition of LPS-induced BALB/c mouse B cell proliferation 17081761
T-cell IC50 = 2290.0 nM 5.64 Inhibition of ConA-induced BALB/c mouse T cell proliferation 17081761

Literature References

PubMed DOI Target Context # Activities
10978218 10.1021/np000063v Platelet 6
19394218 10.1016/j.bmcl.2009.04.020 NON-PROTEIN TARGET 3
17081761 10.1016/j.bmc.2006.10.034 T-cell 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
19394218 10.1016/j.bmcl.2009.04.020 HCT-15 1

Data from ChEMBL 36 via Core Engine