Compound Detail
CHEMBL4794014
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
Basic Information
| ChEMBL ID | CHEMBL4794014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQIIIUOZLYSBOY-RBUKOAKNSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
419.0
MW (Da)
2.98
ALogP
6
HBA
2
HBD
83.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acidic mammalian chitinase CHEMBL2052027 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Acidic mammalian chitinase CHEMBL1293197 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Chitotriosidase-1 CHEMBL3080 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Chitotriosidase-1 CHEMBL4105845 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acidic mammalian chitinase | IC50 | = | 2.1 | nM | 8.68 | Inhibition of full-length C-terminal his-tagged mouse AMCase expressed in expres... | 33078933 |
| Acidic mammalian chitinase | IC50 | = | 3.4 | nM | 8.47 | Inhibition of full-length C-terminal his-tagged human AMCase expressed in CHO-K1... | 33078933 |
| Chitotriosidase-1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of full-length C-terminal his-tagged human recombinant CHIT1 catalyti... | 33078933 |
| Chitotriosidase-1 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of recombinant full-length C-terminal his-tagged mouse CHIT1 expresse... | 33078933 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 34000.0 | nM | 4.47 | 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