Compound Detail
CHEMBL4787487
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COC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL4787487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSRCRHHCECAYTF-BBDYVAIOSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
862.0
MW (Da)
-0.14
ALogP
15
HBA
9
HBD
327.0
PSA (Ų)
0.01
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.45
IC50 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 4.45 | 4.45 | 35430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 35430.0 | nM | 4.45 | Immunosuppression-mediated antiproliferative activity against anti-CD3/anti-CD28... | 32007665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32007665 | 10.1016/j.ejmech.2020.112091 | Unchecked | 5 |
| 32007665 | 10.1016/j.ejmech.2020.112091 | Jurkat | 2 |
| 32007665 | 10.1016/j.ejmech.2020.112091 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine