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Compound Detail

CHEMBL4859368

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C/C(=C\CC[C@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1)C/C=C\C(C)(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4859368
Phase Preclinical
Structure Type MOL
InChI Key OZKNZJWGIWERQZ-SZXDNUTDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
5.01
ALogP
4
HBA
3
HBD
87.0
PSA (Ų)
0.57
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30O5
MW 386.49
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 3.19

Activity Summary

IC50 1 meas. best 4.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.17 4.17 68100.0 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 = 68100.0 nM 4.17 Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherich... 34460246

Literature References

PubMed DOI Target Context # Activities
34460246 10.1021/acs.jnatprod.1c00454 Unchecked 2
34460246 10.1021/acs.jnatprod.1c00454 Tyrosine-protein phosphatase non-receptor type 1 2

Data from ChEMBL 36 via Core Engine