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Compound Detail

CHEMBL4563142

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O=C(/C=C/c1ccc2c(c1)OCO2)CC1(O)C(=O)Nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4563142
Phase Preclinical
Structure Type MOL
InChI Key AJJYRWYJJMMKIT-FNORWQNLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

337.3
MW (Da)
2.23
ALogP
5
HBA
2
HBD
84.9
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H15NO5
MW 337.33
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.63

Activity Summary

IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
mTORC1
CHEMBL4296661
 IC50 9.0 9.0 1.0 1
mTORC2
CHEMBL4523999
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
mTORC2 IC50 = 1.0 nM 9.0 Inhibition of mTORC2 (unknown origin) 29211480
mTORC1 IC50 = 1.0 nM 9.0 Inhibition of mTORC1 (unknown origin) 29211480

Literature References

PubMed DOI Target Context # Activities
29211480 10.1021/acs.jmedchem.7b01019 mTORC2 1
29211480 10.1021/acs.jmedchem.7b01019 mTORC1 1

Data from ChEMBL 36 via Core Engine