Compound Detail
CHEMBL5877970
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N=C(N)CC(=O)OCc1cccc(-c2cnc(N3CCN(c4ccc(CCC(=O)O)cc4)CC3)nc2)c1F
Basic Information
| ChEMBL ID | CHEMBL5877970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOIMGYKJHLURDO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
3.00
ALogP
8
HBA
3
HBD
145.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [copper-containing] 3 CHEMBL4592 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Amine oxidase [copper-containing] 3 CHEMBL3437 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [copper-containing] 3 | IC50 | = | 2.0 | nM | 8.7 | Radiochemistry Enzymatic Assay: A rat VAP-1 enzyme (SSAO) (reference: Biol Pharm... | - |
| Amine oxidase [copper-containing] 3 | IC50 | = | 11.0 | nM | 7.96 | Radiochemistry Enzymatic Assay: A human VAP-1 enzyme (SSAO) (reference: J Exp Me... | - |
Data from ChEMBL 36 via Core Engine