Compound Detail
CHEMBL5081502
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COc1cc(N(C(=O)NCc2ccc3[nH]cnc3c2)C2CCN(C)CC2)ccc1OCCCCc1ccnc(N)c1
Basic Information
| ChEMBL ID | CHEMBL5081502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAVPTEGGRHPKOR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
557.7
MW (Da)
4.76
ALogP
7
HBA
3
HBD
121.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutaminyl-peptide cyclotransferase CHEMBL4508 | IC50 | 8.0 | 8.0 | 9.9 | 1 |
| Glutaminyl-peptide cyclotransferase CHEMBL4105900 | IC50 | 7.22 | 7.22 | 60.7 | 1 |
| Glutaminyl-peptide cyclotransferase-like protein CHEMBL3638349 | IC50 | 6.67 | 6.67 | 213.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutaminyl-peptide cyclotransferase | IC50 | = | 9.9 | nM | 8.0 | Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide ... | 34536669 |
| Glutaminyl-peptide cyclotransferase | IC50 | = | 60.7 | nM | 7.22 | Inhibition of mouse QPCT measured after 15 mins by fluorimetry | 34536669 |
| Glutaminyl-peptide cyclotransferase-like protein | IC50 | = | 213.0 | nM | 6.67 | Inhibition of isoQC (unknown origin) | 34536669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34536669 | 10.1016/j.ejmech.2021.113819 | Mus musculus | 8 |
| 34536669 | 10.1016/j.ejmech.2021.113819 | ADMET | 3 |
| 34536669 | 10.1016/j.ejmech.2021.113819 | Glutaminyl-peptide cyclotransferase | 2 |
| 34536669 | 10.1016/j.ejmech.2021.113819 | Glutaminyl-peptide cyclotransferase-like protein | 1 |
| 34536669 | 10.1016/j.ejmech.2021.113819 | HT-22 | 1 |
| 34536669 | 10.1016/j.ejmech.2021.113819 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34536669 | 10.1016/j.ejmech.2021.113819 | Cytochrome P450 1A2 | 1 |
| 34536669 | 10.1016/j.ejmech.2021.113819 | Cytochrome P450 2C9 | 1 |
| 34536669 | 10.1016/j.ejmech.2021.113819 | Cytochrome P450 2C19 | 1 |
| 34536669 | 10.1016/j.ejmech.2021.113819 | Cytochrome P450 2D6 | 1 |
| 34536669 | 10.1016/j.ejmech.2021.113819 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine