Compound Detail
CHEMBL4176134
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](OC(=O)C#Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL4176134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFUJENNOOPDNPH-GUBAZUDTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
885.1
MW (Da)
2.71
ALogP
10
HBA
2
HBD
192.0
PSA (Ų)
0.17
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 60000.0 | nM | 4.22 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... | 30015488 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30015488 | 10.1021/acs.jmedchem.8b00885 | MDA-MB-231 | 1 |
| 30015488 | 10.1021/acs.jmedchem.8b00885 | Substance-K receptor | 1 |
| 30015488 | 10.1021/acs.jmedchem.8b00885 | Oxytocin receptor | 1 |
| 30015488 | 10.1021/acs.jmedchem.8b00885 | C-C chemokine receptor type 10 | 1 |
| 30015488 | 10.1021/acs.jmedchem.8b00885 | Atypical chemokine receptor 3 | 1 |
| 30015488 | 10.1021/acs.jmedchem.8b00885 | Somatostatin receptor type 3 | 1 |
| 30015488 | 10.1021/acs.jmedchem.8b00885 | Kallikrein-7 | 1 |
Data from ChEMBL 36 via Core Engine