Compound Detail
CHEMBL4127307
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(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H]4CCCN4)C(=O)NCC(=O)N4CCC[C@H]4C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC(=O)N4CCC[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)NCC(=O)N4CCC[C@H]4C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC(=O)N4CCC[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL4127307 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMAVJMDNYQGCIY-CAPLLZSLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
4113.5
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat E6.1 CHEMBL4296446 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| FaDu CHEMBL612250 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Jurkat E6.1 | IC50 | = | 27.0 | nM | 7.57 | Cytotoxicity against human Jurkat E6-1 cells after 48 hrs by MTT assay | 28835794 |
| FaDu | IC50 | = | 580.0 | nM | 6.24 | Cytotoxicity against human FADU cells after 48 hrs by MTT assay | 28835794 |
| A549 | IC50 | = | 7500.0 | nM | 5.12 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 28835794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28835794 | 10.1021/acsmedchemlett.7b00117 | FaDu | 1 |
| 28835794 | 10.1021/acsmedchemlett.7b00117 | A549 | 1 |
| 28835794 | 10.1021/acsmedchemlett.7b00117 | Jurkat E6.1 | 1 |
| 28835794 | 10.1021/acsmedchemlett.7b00117 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine