Compound Detail
CHEMBL320358
HEPTANOATE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL320358 |
| Name | HEPTANOATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNWFXJYAOYHMED-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
130.2
MW (Da)
2.04
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.09
IC50 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 22 member 20 CHEMBL5269 | Ki | 5.09 | 5.09 | 8128.3 | 2 |
| Solute carrier family 22 member 6 CHEMBL5653 | Ki | 4.78 | 4.78 | 16595.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 22 member 20 | Ki | = | 8128.31 | nM | 5.09 | Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr | 17553798 |
| Solute carrier family 22 member 20 | Ki | = | 8200.0 | nM | 5.09 | Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr | 17553798 |
| Solute carrier family 22 member 6 | Ki | = | 16595.87 | nM | 4.78 | Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr | 17553798 |
| Solute carrier family 22 member 6 | Ki | = | 16700.0 | nM | 4.78 | Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr | 17553798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20055406 | 10.1021/jf902575f | Bursaphelenchus xylophilus | 4 |
| 6802973 | 10.1021/jm00345a016 | No relevant target | 3 |
| 6802973 | 10.1021/jm00345a016 | Bacillus subtilis | 2 |
| 17553798 | 10.1074/jbc.m703467200 | Solute carrier family 22 member 6 | 2 |
| 17553798 | 10.1074/jbc.m703467200 | Solute carrier family 22 member 20 | 2 |
| 6887198 | 10.1021/jm00363a006 | Bacillus subtilis | 1 |
| 17553798 | 10.1074/jbc.m703467200 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine