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Compound Detail

CHEMBL596461

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C[C@@H]1C[C@H](O)[C@H]2[C@@H](O)[C@@H](O)CN2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL596461
Phase Preclinical
Structure Type MOL
InChI Key LPPRKLJRXQSTSW-QVWMKHDWSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

187.2
MW (Da)
-1.21
ALogP
4
HBA
3
HBD
63.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H17NO3
MW 187.24
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 1.87

Activity Summary

IC50 1 meas. best 7.5
Ki 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.52 7.52 30.0 1
Unchecked
CHEMBL612545
 IC50 7.5 7.5 32.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 30.0 nM 7.52 Inhibition of Penicillium decumbens Alpha-L-rhamnosidase by para-nitrophenolate ... 19875298
Unchecked IC50 = 32.0 nM 7.5 Inhibition of Penicillium decumbens alpha-L-rhamnosidase 27789075

Literature References

PubMed DOI Target Context # Activities
19875298 10.1016/j.bmc.2009.10.010 Unchecked 1
27789075 10.1016/j.bmc.2016.10.015 Unchecked 1

Data from ChEMBL 36 via Core Engine