Compound Detail
CHEMBL4541289
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CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4541289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXCCVNRAVNHJHZ-YRCZKMHPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
796.9
MW (Da)
0.87
ALogP
8
HBA
11
HBD
277.2
PSA (Ų)
0.03
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KiSS-1 receptor CHEMBL5413 | EC50 | 10.17 | 10.17 | 0.1 | 1 |
| KiSS-1 receptor CHEMBL1169599 | EC50 | 8.92 | 8.92 | 1.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KiSS-1 receptor | EC50 | = | 0.068 | nM | 10.17 | Agonist activity at human KISS1R expressed in CHO cells assessed as increase in ... | 30598349 |
| KiSS-1 receptor | EC50 | = | 1.2 | nM | 8.92 | Agonist activity at rat KISS1R | 30598349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30598349 | 10.1016/j.bmcl.2018.12.016 | No relevant target | 3 |
| 30598349 | 10.1016/j.bmcl.2018.12.016 | Rattus norvegicus | 3 |
| 30598349 | 10.1016/j.bmcl.2018.12.016 | KiSS-1 receptor | 2 |
| 30598349 | 10.1016/j.bmcl.2018.12.016 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine