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Compound Detail

CHEMBL4448352

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CCNC1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](CO)O[C@@H]2S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448352
Phase Preclinical
Structure Type MOL
InChI Key ICJGJSLPQBWFGV-FMDGEEDCSA-N
2
Targets
2
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
-0.52
ALogP
6
HBA
3
HBD
74.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H15FN2O3S
MW 250.29
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 0.50

Activity Summary

EC50 1 meas. best 6.35
Ki 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein O-GlcNAcase
CHEMBL5921
 Ki 7.54 7.54 29.0 1
Protein O-GlcNAcase
CHEMBL3351213
 EC50 6.35 6.35 443.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 31.9 mL.min-1.kg-1 Rattus norvegicus
F 104.0 % Rattus norvegicus
T1/2 2.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein O-GlcNAcase Ki = 29.0 nM 7.54 Inhibition of recombinant human OGA 31487175
Protein O-GlcNAcase EC50 = 443.0 nM 6.35 Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incu... 31487175

Literature References

PubMed DOI Target Context # Activities
31487175 10.1021/acs.jmedchem.9b01090 ADMET 6
31487175 10.1021/acs.jmedchem.9b01090 Protein O-GlcNAcase 2
31487175 10.1021/acs.jmedchem.9b01090 Beta-hexosaminidase subunit beta 1
31487175 10.1021/acs.jmedchem.9b01090 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31487175 10.1021/acs.jmedchem.9b01090 Sodium channel protein type 5 subunit alpha 1
31487175 10.1021/acs.jmedchem.9b01090 Voltage-dependent L-type calcium channel subunit alpha-1C 1
31487175 10.1021/acs.jmedchem.9b01090 Cytochrome P450 3A4 1
31487175 10.1021/acs.jmedchem.9b01090 Cytochrome P450 2D6 1
31487175 10.1021/acs.jmedchem.9b01090 Cytochrome P450 2C9 1
31487175 10.1021/acs.jmedchem.9b01090 Nuclear receptor subfamily 1 group I member 2 1

Data from ChEMBL 36 via Core Engine