Compound Detail
CHEMBL2163839
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CN(C)CCN(C)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
Basic Information
| ChEMBL ID | CHEMBL2163839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAEIXDSVHABCNB-NRFANRHFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
541.3
MW (Da)
4.54
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.51
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ceramide glucosyltransferase CHEMBL2063 | IC50 | 8.4 | 8.2 | 4.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ceramide glucosyltransferase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry a... | 22497444 |
| Ceramide glucosyltransferase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis afte... | 22497444 |
| Cytochrome P450 3A4 | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of human CYP3A4 using testosterone as substrate after 45 mins | 22497444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22497444 | 10.1021/jm300122u | Ceramide glucosyltransferase | 2 |
| 22497444 | 10.1021/jm300122u | Cytochrome P450 3A4 | 1 |
| 22497444 | 10.1021/jm300122u | ADMET | 1 |
Data from ChEMBL 36 via Core Engine