Compound Detail
CHEMBL4204869
ELENBECESTAT 🧪 Phase III
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🧪 Phase III
C[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)N=C(N)SC[C@H]12
Basic Information
| ChEMBL ID | CHEMBL4204869 |
| Name | ELENBECESTAT |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | AACUJFVOHGRMTR-DPXNYUHVSA-N |
2
Targets
4
Activities
3
Assay Types
1
PK Parameters
6
Publications
3
Known Names
1
Indications
1
Mechanisms
Molecular Properties
437.4
MW (Da)
3.10
ALogP
7
HBA
2
HBD
102.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Beta-secretase 1 inhibitor | INHIBITOR | Beta-secretase 1 | ✓ | ✓ |
Indications
Alzheimer Disease
Activity Summary
EC50 2 meas. best 8.09
IC50 1 meas. best 8.15
Ki 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Canis familiaris CHEMBL373 | EC50 | 8.09 | 7.875 | 8.1 | 2 |
| Beta-secretase 1 CHEMBL4822 | Ki | 7.57 | 7.57 | 27.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 12.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of BACE1 (unknown origin) by cell-based assay | 30709653 |
| Canis familiaris | EC50 | = | 8.1 | nM | 8.09 | In vivo inhibition of BACE1 in po dosed Beagle dog assessed as unbound plasma le... | 31549838 |
| Canis familiaris | EC50 | = | 22.0 | nM | 7.66 | In vivo inhibition of BACE1 in po dosed Beagle dog assessed as plasma level caus... | 31549838 |
| Beta-secretase 1 | Ki | = | 27.0 | nM | 7.57 | Inhibition of BACE-1 (unknown origin) | 33346659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30709653 | 10.1016/j.bmcl.2018.12.049 | Homo sapiens | 4 |
| 29477076 | 10.1016/j.ejmech.2018.02.035 | Homo sapiens | 2 |
| 31549838 | 10.1021/acs.jmedchem.9b01140 | Canis familiaris | 2 |
| 31549838 | 10.1021/acs.jmedchem.9b01140 | Homo sapiens | 1 |
| 30709653 | 10.1016/j.bmcl.2018.12.049 | Beta-secretase 1 | 1 |
| 33346659 | 10.1021/acs.jmedchem.0c00931 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine