Compound Detail
CHEMBL403268
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COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1
Basic Information
| ChEMBL ID | CHEMBL403268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIQWWDCRULXYDF-SWROZOJRSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
658.8
MW (Da)
4.07
ALogP
7
HBA
4
HBD
137.1
PSA (Ų)
0.15
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.4
Ki 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 9.4 | 9.0 | 0.4 | 3 |
| Beta-secretase 1 CHEMBL4822 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.16 | 6.16 | 696.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of BACE1 (unknown origin) assessed as inhibition of cellular amyloid ... | 23993670 |
| Beta-secretase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of memapsin 2 expressed in CHO cells | 18180160 |
| Beta-secretase 1 | Ki | = | 1.8 | nM | 8.74 | Binding affinity to recombinant memapsin 2 | 18180160 |
| Beta-secretase 1 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of BACE1 in human neuroblastoma cells | 22954357 |
| Cytochrome P450 3A4 | IC50 | = | 696.0 | nM | 6.16 | Inhibition of CYP3A4 | 18180160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18180160 | 10.1016/j.bmcl.2007.12.028 | Beta-secretase 1 | 2 |
| 18180160 | 10.1016/j.bmcl.2007.12.028 | Unchecked | 2 |
| 18180160 | 10.1016/j.bmcl.2007.12.028 | Mus musculus | 2 |
| 18180160 | 10.1016/j.bmcl.2007.12.028 | Cytochrome P450 3A4 | 1 |
| 22954357 | 10.1021/jm3008823 | Beta-secretase 1 | 1 |
| 23181502 | 10.1021/jm301630s | Brain | 1 |
| 23993670 | 10.1016/j.bmc.2013.08.016 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine