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Compound Detail

CHEMBL518277

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COc1c(C=O)c2c(c3c1CC(C)(C)C3)C(=O)OC(O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518277
Phase Preclinical
Structure Type MOL
InChI Key PMLIQJUDZQZWIQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
1.66
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18O5
MW 290.31
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.71

Activity Summary

IC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein phosphatase F
CHEMBL3521
 IC50 5.82 5.04 1530.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein phosphatase F IC50 = 1530.0 nM 5.82 Inhibition of human recombinant LAR 18579388
Receptor-type tyrosine-protein phosphatase F IC50 = 55000.0 nM 4.26 Inhibition of LAR (unknown origin) using DiFMUP as substrate incubated for 30 mi... 31809044

Literature References

PubMed DOI Target Context # Activities
31809044 10.1021/acs.jnatprod.9b00663 Receptor-type tyrosine-protein phosphatase F 3
31809044 10.1021/acs.jnatprod.9b00663 Receptor-type tyrosine-protein phosphatase C 2
31809044 10.1021/acs.jnatprod.9b00663 Receptor-type tyrosine-protein phosphatase mu 2
31809044 10.1021/acs.jnatprod.9b00663 Tyrosine-protein phosphatase non-receptor type 11 2
31809044 10.1021/acs.jnatprod.9b00663 Tyrosine-protein phosphatase non-receptor type 2 2
31809044 10.1021/acs.jnatprod.9b00663 Tyrosine-protein phosphatase non-receptor type 7 2
31809044 10.1021/acs.jnatprod.9b00663 Receptor-type tyrosine-protein phosphatase epsilon 2
31809044 10.1021/acs.jnatprod.9b00663 Dual specificity protein phosphatase 3 2
31809044 10.1021/acs.jnatprod.9b00663 Dual specificity protein phosphatase 22 2
18579388 10.1016/j.bmc.2008.06.014 Receptor-type tyrosine-protein phosphatase F 1

Data from ChEMBL 36 via Core Engine