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Compound Detail

CHEMBL482673

AUGUSTIC ACID
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482673
Name AUGUSTIC ACID
Phase Preclinical
Structure Type MOL
InChI Key MDZKJHQSJHYOHJ-KRGADYIYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

472.7
MW (Da)
6.20
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.40
QED
1
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 C30H48O4
MW 472.71
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.30

Activity Summary

IC50 5 meas. best 5.31
EC50 2 meas. best 4.6
Ki 1 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.31 5.31 4930.0 1
Cholinesterase
CHEMBL5763
 IC50 4.78 4.78 16560.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.6 4.595 25100.0 2
Glycogen phosphorylase, muscle form
CHEMBL4696
 IC50 4.47 4.47 33884.4 3
Cholinesterase
CHEMBL5763
 Ki 4.45 4.45 35640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 4930.0 nM 5.31 Inhibition of GST-tagged human PTP 1B 19846303
Cholinesterase IC50 = 16560.0 nM 4.78 Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... 26383128
NON-PROTEIN TARGET EC50 = 25100.0 nM 4.6 Cytotoxicity against human MCF7 cells measured after 96 hrs by SRB assay 27416552
NON-PROTEIN TARGET EC50 = 25700.0 nM 4.59 Cytotoxicity against human 518A2 cells measured after 96 hrs by SRB assay 27416552
Glycogen phosphorylase, muscle form IC50 = 34000.0 nM 4.47 Inhibition of rabbit muscle glycogen phosphorylase A assessed as phosphate relea... 18517260
Glycogen phosphorylase, muscle form IC50 = 34000.0 nM 4.47 Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... 21439694
Glycogen phosphorylase, muscle form IC50 = 33884.42 nM 4.47 Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... 21439694
Cholinesterase Ki = 35640.0 nM 4.45 Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... 26383128

Literature References

PubMed DOI Target Context # Activities
27416552 10.1016/j.ejmech.2016.06.053 NON-PROTEIN TARGET 6
26383128 10.1016/j.ejmech.2015.09.007 Cholinesterase 3
21439694 10.1016/j.ejmech.2011.02.053 Glycogen phosphorylase, muscle form 2
18517260 10.1021/jm8000949 Glycogen phosphorylase, muscle form 1
19846303 10.1016/j.bmcl.2009.10.017 Tyrosine-protein phosphatase non-receptor type 1 1
19846303 10.1016/j.bmcl.2009.10.017 Tyrosine-protein phosphatase non-receptor type 2 1
22019227 10.1016/j.ejmech.2011.10.011 B16-F10 1
26383128 10.1016/j.ejmech.2015.09.007 Acetylcholinesterase 1
27416552 10.1016/j.ejmech.2016.06.053 Mus musculus 1

Data from ChEMBL 36 via Core Engine