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Compound Detail

CHEMBL509502

ACACIIN
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COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509502
Name ACACIIN
Phase Preclinical
Structure Type MOL
InChI Key YFVGIJBUXMQFOF-PJOVQGMDSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

592.5
MW (Da)
-0.80
ALogP
14
HBA
7
HBD
218.0
PSA (Ų)
0.18
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H32O14
MW 592.55
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness 1.69

Activity Summary

EC50 1 meas. best 4.16
IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.0 5.0 10020.0 1
HT-22
CHEMBL614316
 EC50 4.16 4.16 69300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 10020.0 nM 5.0 Inhibition of NO production in LPS-stimulated mouse RAW264.7 cells pre-incubated... 25176187
HT-22 EC50 = 69300.0 nM 4.16 Neuroprotective activity against glutamate-induced cell death in mouse HT-22 cel... 32991171

Literature References

PubMed DOI Target Context # Activities
21652214 10.1016/j.bmc.2011.05.021 PC-12 10
21524582 10.1016/j.bmcl.2011.03.078 NON-PROTEIN TARGET 4
33667099 10.1021/acs.jnatprod.0c01121 RAW264.7 2
30817148 10.1021/acs.jnatprod.8b00975 Cryptococcus neoformans 2
25176187 10.1016/j.bmcl.2014.08.004 RAW264.7 2
23249276 10.1021/np300460a No relevant target 2
21652214 10.1016/j.bmc.2011.05.021 Glycogen synthase kinase-3 beta 2
21652214 10.1016/j.bmc.2011.05.021 RAC-alpha serine/threonine-protein kinase 1
21652214 10.1016/j.bmc.2011.05.021 Acetylcholinesterase 1
31199638 10.1021/acs.jnatprod.8b00948 Tyrosinase 1
31199638 10.1021/acs.jnatprod.8b00948 Leishmania 1
31199638 10.1021/acs.jnatprod.8b00948 Bacteria 1
30817148 10.1021/acs.jnatprod.8b00975 Candida albicans 1
30817148 10.1021/acs.jnatprod.8b00975 Candida parapsilosis 1
21524582 10.1016/j.bmcl.2011.03.078 ADMET 1
32991171 10.1021/acs.jnatprod.0c00756 HT-22 1
3379415 10.1021/np50056a030 Xanthine dehydrogenase/oxidase 1

Data from ChEMBL 36 via Core Engine