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Compound Detail

CHEMBL193028

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O=C(NCC(NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193028
Phase Preclinical
Structure Type MOL
InChI Key SKFWLOWKPLIHHW-XVLXNVKGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.3
MW (Da)
1.20
ALogP
5
HBA
5
HBD
93.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24BrN3O3
MW 434.33
Aromatic Rings 2
Heavy Atoms 27

Activity Summary

IC50 1 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-mannosidase
CHEMBL4193
 IC50 4.05 4.05 89000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-mannosidase IC50 = 89000.0 nM 4.05 Concentration of compound inhibiting alpha-Mannosidase isolated from Jack bean 15974577

Literature References

PubMed DOI Target Context # Activities
15974577 10.1021/jm0409019 NON-PROTEIN TARGET 18
15974577 10.1021/jm0409019 Alpha-mannosidase 5

Data from ChEMBL 36 via Core Engine