Compound Detail
CHEMBL5951266
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N=C(N)CC(=O)OCc1cccc(-c2cnc(OCC3CCN(C(=O)c4cccnc4)CC3)nc2)c1F
Basic Information
| ChEMBL ID | CHEMBL5951266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBCNWHPSMYBSSV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
2.98
ALogP
8
HBA
2
HBD
144.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [copper-containing] 3 CHEMBL4592 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Amine oxidase [copper-containing] 3 CHEMBL3437 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [copper-containing] 3 | IC50 | = | 1.9 | nM | 8.72 | Radiochemistry Enzymatic Assay: A rat VAP-1 enzyme (SSAO) (reference: Biol Pharm... | - |
| Amine oxidase [copper-containing] 3 | IC50 | = | 7.2 | nM | 8.14 | Radiochemistry Enzymatic Assay: A human VAP-1 enzyme (SSAO) (reference: J Exp Me... | - |
Data from ChEMBL 36 via Core Engine