Compound Detail
CHEMBL3143431
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL3143431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFIWUSWMYFHSHD-KHKSBARWSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
915.2
MW (Da)
4.34
ALogP
10
HBA
7
HBD
228.6
PSA (Ų)
0.07
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.1 | 6.86 | 8.0 | 6 |
| Renin CHEMBL286 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 8.0 | nM | 8.1 | Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter | 1552510 |
| Sodium-dependent dopamine transporter | IC50 | = | 29.0 | nM | 7.54 | Inhibition of [3H]-dopamine uptake at dopamine transporter. | 1552510 |
| Renin | IC50 | = | 43.0 | nM | 7.37 | In vitro inhibition against human plasma renin. | 3546690 |
| Sodium-dependent dopamine transporter | IC50 | = | 93.0 | nM | 7.03 | Inhibition of [3H]GBR-12935 binding to the dopamine transporter. | 1552510 |
| Sodium-dependent dopamine transporter | IC50 | = | 178.0 | nM | 6.75 | Inhibition of [3H]mazindol binding to the dopamine transporter. | 1552510 |
| Sodium-dependent dopamine transporter | IC50 | = | 748.0 | nM | 6.13 | Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter | 1552510 |
| Sodium-dependent dopamine transporter | IC50 | = | 2480.0 | nM | 5.61 | Inhibition of [3H]dopamine uptake at dopamine transporter. | 1552510 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1552510 | 10.1021/jm00084a001 | Sodium-dependent dopamine transporter | 6 |
| 3546690 | 10.1021/jm00386a016 | Renin | 1 |
Data from ChEMBL 36 via Core Engine