Compound Detail
CHEMBL469824
ODORATIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL469824 |
| Name | ODORATIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYNYZQQDQIQLSO-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
314.3
MW (Da)
2.89
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.95
EC50 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.51 | 5.51 | 3100.0 | 1 |
| N9 CHEMBL613516 | IC50 | 4.95 | 4.95 | 11210.0 | 1 |
| BV-2 CHEMBL614781 | IC50 | 4.73 | 4.73 | 18460.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 3100.0 | nM | 5.51 | Agonist activity at PPARgamma-LBD expressed in human L02 cells co-expressing pGL... | 23186307 |
| N9 | IC50 | = | 11210.0 | nM | 4.95 | Antineuroinflammatory activity in mouse N9 cells assessed as inhibition of LPS-i... | 28073678 |
| BV-2 | IC50 | = | 18460.0 | nM | 4.73 | Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... | 28911817 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 70000.0 | nM | 4.16 | Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate | 24047800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28073678 | 10.1016/j.bmcl.2016.12.075 | N9 | 3 |
| 23186307 | 10.1021/np300386d | Peroxisome proliferator-activated receptor gamma | 2 |
| 28911817 | 10.1016/j.bmcl.2017.08.047 | BV-2 | 2 |
| 11076565 | 10.1021/np000010d | Giardia intestinalis | 1 |
| 24047800 | 10.1016/j.bmcl.2013.08.102 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine