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Compound Detail

CHEMBL2332436

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

Basic Information

ChEMBL ID CHEMBL2332436
Phase Preclinical
Structure Type MOL
InChI Key GWLGWWOKIBLQJF-YGUYEABBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

260.4
MW (Da)
4.93
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H28O
MW 260.42
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 3.10

Activity Summary

IC50 2 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 5.03 5.03 9300.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.83 4.83 14700.0 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 = 9300.0 nM 5.03 Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol produ... 23387824
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 14700.0 nM 4.83 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