Compound Detail
CHEMBL3664020
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CCCC(O)C(NCC(O)C(Cc1ccccc1)NC(=O)c1cccc(C(=O)N2CCCC2OC)c1)C(=O)NCC(C)C
Basic Information
| ChEMBL ID | CHEMBL3664020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JICMITPNTOPAGH-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
596.8
MW (Da)
2.49
ALogP
7
HBA
5
HBD
140.2
PSA (Ų)
0.20
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 2 CHEMBL2525 | Ki | 7.12 | 7.12 | 76.6 | 2 |
| Beta-secretase 1 CHEMBL4822 | Ki | 6.57 | 6.57 | 267.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 2 | Ki | = | 76.6 | nM | 7.12 | Inhibition Assay: Previously, one of the following compounds discussed below hav... | - |
| Beta-secretase 2 | Ki | = | 76.6 | nM | 7.12 | Inhibition Assay: Previously, one of the following compounds discussed below hav... | - |
| Beta-secretase 1 | Ki | = | 267.0 | nM | 6.57 | Inhibition Assay: Previously, one of the following compounds discussed below hav... | - |
Data from ChEMBL 36 via Core Engine