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Compound Detail

CHEMBL608711

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COc1ccc(C[C@@H]2NC[C@H](O)[C@H]2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL608711
Phase Preclinical
Structure Type MOL
InChI Key UMWAPBCLJQSOJX-SRVKXCTJSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

223.3
MW (Da)
-0.07
ALogP
4
HBA
3
HBD
61.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H17NO3
MW 223.27
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 1.20

Activity Summary

IC50 1 meas. best 5.43
Ki 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.52 5.52 3000.0 1
Unchecked
CHEMBL612545
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3000.0 nM 5.52 Inhibition of Penicillium decumbens Alpha-L-rhamnosidase by para-nitrophenolate ... 19875298
Unchecked IC50 = 3700.0 nM 5.43 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