Compound Detail
CHEMBL4457897
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Basic Information
| ChEMBL ID | CHEMBL4457897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFJUDDQTSKTAGP-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
1.24
ALogP
9
HBA
1
HBD
125.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysyl oxidase homolog 2 CHEMBL3714029 | IC50 | 7.16 | 6.8667 | 69.0 | 3 |
| Lysyl oxidase homolog 3 CHEMBL4105989 | IC50 | 5.91 | 5.91 | 1220.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.58 | 5.58 | 2650.0 | 1 |
| Amine oxidase [copper-containing] 3 CHEMBL3437 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysyl oxidase homolog 2 | IC50 | = | 69.0 | nM | 7.16 | Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... | 31430136 |
| Lysyl oxidase homolog 2 | IC50 | = | 109.0 | nM | 6.96 | Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... | 31430136 |
| Lysyl oxidase homolog 2 | IC50 | = | 331.0 | nM | 6.48 | Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... | 31430136 |
| Lysyl oxidase homolog 3 | IC50 | = | 1220.0 | nM | 5.91 | Inhibition of recombinant C-terminal His-tagged human LOXL3 (1 to 753 residues) ... | 31430136 |
| Unchecked | IC50 | = | 2650.0 | nM | 5.58 | Inhibition of pig skin-derived LOX using cadaverine hydrochloride as substrate p... | 31430136 |
| Amine oxidase [copper-containing] 3 | IC50 | = | 13300.0 | nM | 4.88 | Inhibition of recombinant human SSAO expressed in CHO cells using luminogenic MA... | 31430136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31430136 | 10.1021/acs.jmedchem.9b01112 | Lysyl oxidase homolog 2 | 4 |
| 31430136 | 10.1021/acs.jmedchem.9b01112 | Unchecked | 2 |
| 31430136 | 10.1021/acs.jmedchem.9b01112 | Lysyl oxidase homolog 3 | 1 |
| 31430136 | 10.1021/acs.jmedchem.9b01112 | Amine oxidase [flavin-containing] A | 1 |
| 31430136 | 10.1021/acs.jmedchem.9b01112 | Amine oxidase [flavin-containing] B | 1 |
| 31430136 | 10.1021/acs.jmedchem.9b01112 | D-amino-acid oxidase | 1 |
| 31430136 | 10.1021/acs.jmedchem.9b01112 | Amine oxidase [copper-containing] 3 | 1 |
| 31430136 | 10.1021/acs.jmedchem.9b01112 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine