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Compound Detail

CHEMBL558103

ABYSSINONE II
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CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558103
Name ABYSSINONE II
Phase Preclinical
Structure Type MOL
InChI Key NLTOTZSPOYWSSP-IBGZPJMESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
4.31
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.83
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 C20H20O4
MW 324.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.98

Activity Summary

IC50 3 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.7 5.7 2000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.54 4.54 29200.0 1
Aromatase
CHEMBL1978
 IC50 4.39 4.39 40950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of melanin synthesis in NHEM after 24 hrs by liquid scintillation 19102656
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 29200.0 nM 4.54 Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after... 21571537
Aromatase IC50 = 40950.0 nM 4.39 Inhibition of human aromatase 17511439

Literature References

PubMed DOI Target Context # Activities
19102656 10.1021/np800535g ADMET 1
28140583 10.1021/acs.jnatprod.6b00783 SW480 1
28522265 10.1016/j.bmc.2017.05.009 Tyrosine-protein phosphatase non-receptor type 1 1
28522265 10.1016/j.bmc.2017.05.009 Unchecked 1
28522265 10.1016/j.bmc.2017.05.009 RAW264.7 1
28522265 10.1016/j.bmc.2017.05.009 HepG2 1
28522265 10.1016/j.bmc.2017.05.009 SW480 1
28522265 10.1016/j.bmc.2017.05.009 MCF7 1
24047800 10.1016/j.bmcl.2013.08.102 Tyrosine-protein phosphatase non-receptor type 1 1
21571537 10.1016/j.bmc.2011.04.037 Tyrosine-protein phosphatase non-receptor type 1 1
21116437 10.1021/ml100110x NON-PROTEIN TARGET 1
17511439 10.1021/jm070109i Aromatase 1
19102656 10.1021/np800535g Unchecked 1
8254349 10.1021/np50099a012 Staphylococcus aureus 1
8254349 10.1021/np50099a012 Bacillus subtilis 1
8254349 10.1021/np50099a012 Escherichia coli 1
8254349 10.1021/np50099a012 Pseudomonas aeruginosa 1
8254349 10.1021/np50099a012 Saccharomyces cerevisiae 1
8254349 10.1021/np50099a012 Cyberlindnera jadinii 1
8254349 10.1021/np50099a012 Mucor mucedo 1

Data from ChEMBL 36 via Core Engine