Compound Detail
CHEMBL55830
TRYPTOPHAN METHYL ESTER Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL55830 |
| Name | TRYPTOPHAN METHYL ESTER |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCUNTYMNJVXYKZ-JTQLQIEISA-N |
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
218.3
MW (Da)
1.21
ALogP
3
HBA
2
HBD
68.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.02
Kd 2 meas. best 3.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.02 | 4.74 | 9600.0 | 3 |
| DNA repair protein RAD51 homolog 1 CHEMBL2034807 | Kd | 3.24 | 3.24 | 570000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 9600.0 | nM | 5.02 | Antioxidant activity assessed as inhibition of HOCl-induced oxidation of DHR by ... | 20727623 |
| NON-PROTEIN TARGET | IC50 | = | 13100.0 | nM | 4.88 | Antioxidant activity assessed as inhibition of peroxynitrite anion-induced oxida... | 20727623 |
| NON-PROTEIN TARGET | IC50 | = | 47800.0 | nM | 4.32 | Antioxidant activity assessed as inhibition of peroxynitrite anion-induced oxida... | 20727623 |
| DNA repair protein RAD51 homolog 1 | Kd | = | 570000.0 | nM | 3.24 | Binding affinity to RAD51 (unknown origin) by isothermal calorimetry | 25971770 |
| DNA repair protein RAD51 homolog 1 | Kd | = | 570000.0 | nM | 3.24 | Binding affinity to of humanised RAD51 C-terminal ATPase domain (with deletion o... | 27739691 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26296478 | 10.1016/j.bmcl.2015.08.017 | Glutamate NMDA receptor | 15 |
| 20727623 | 10.1016/j.ejmech.2010.07.059 | NON-PROTEIN TARGET | 7 |
| 20546981 | 10.1016/j.ejmech.2010.04.033 | Leishmania donovani | 2 |
| 20546981 | 10.1016/j.ejmech.2010.04.033 | PBMC | 2 |
| 3656360 | 10.1021/jm00393a031 | Unchecked | 1 |
| 3656360 | 10.1021/jm00393a031 | No relevant target | 1 |
| 20727623 | 10.1016/j.ejmech.2010.07.059 | No relevant target | 1 |
| 11827462 | 10.1006/geno.2001.6678 | SLC16A10 protein | 1 |
| 11278508 | 10.1074/jbc.m009462200 | Monocarboxylate transporter 10 | 1 |
| 25971770 | 10.1016/j.bmcl.2015.04.089 | DNA repair protein RAD51 homolog 1 | 1 |
| 27739691 | 10.1021/acs.jmedchem.6b01123 | DNA repair protein RAD51 homolog 1 | 1 |
Data from ChEMBL 36 via Core Engine