Compound Detail
CHEMBL4755139
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Basic Information
| ChEMBL ID | CHEMBL4755139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CASGKNKGRHYUAE-ZWKOTPCHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
420.9
MW (Da)
1.97
ALogP
7
HBA
2
HBD
92.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acidic mammalian chitinase CHEMBL2052027 | IC50 | 8.11 | 8.11 | 7.7 | 1 |
| Acidic mammalian chitinase CHEMBL1293197 | IC50 | 8.05 | 8.05 | 8.9 | 1 |
| Chitotriosidase-1 CHEMBL3080 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Chitotriosidase-1 CHEMBL4105845 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acidic mammalian chitinase | IC50 | = | 7.7 | nM | 8.11 | Inhibition of full-length C-terminal his-tagged mouse AMCase expressed in expres... | 33078933 |
| Acidic mammalian chitinase | IC50 | = | 8.9 | nM | 8.05 | Inhibition of full-length C-terminal his-tagged human AMCase expressed in CHO-K1... | 33078933 |
| Chitotriosidase-1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of full-length C-terminal his-tagged human recombinant CHIT1 catalyti... | 33078933 |
| Chitotriosidase-1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of recombinant full-length C-terminal his-tagged mouse CHIT1 expresse... | 33078933 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of tracer red binding to human ERG expressed in HEK293 cell membranes... | 33078933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33078933 | 10.1021/acs.jmedchem.0c01179 | Chitotriosidase-1 | 2 |
| 33078933 | 10.1021/acs.jmedchem.0c01179 | Acidic mammalian chitinase | 2 |
| 33078933 | 10.1021/acs.jmedchem.0c01179 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 33078933 | 10.1021/acs.jmedchem.0c01179 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine