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Compound Detail

CHEMBL2332435

ZERUMIN A
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C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\C=O)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2332435
Name ZERUMIN A
Phase Preclinical
Structure Type MOL
InChI Key ZAWWSYIDZKWRAI-DTFKRFDDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

318.5
MW (Da)
4.78
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H30O3
MW 318.46
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 3.16

Activity Summary

IC50 2 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 5.13 5.13 7400.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.98 4.98 10400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 7400.0 nM 5.13 Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol produ... 23387824
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 10400.0 nM 4.98 Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol produ... 23387824

Literature References

PubMed DOI Target Context # Activities
23387824 10.1021/np300694a Tyrosine-protein phosphatase non-receptor type 2 2
23387824 10.1021/np300694a Tyrosine-protein phosphatase non-receptor type 1 2

Data from ChEMBL 36 via Core Engine