Compound Detail
CHEMBL3617788
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3617788 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | AJRCWFAECDBHHJ-CYPNIFRBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
987.1
MW (Da)
-2.22
ALogP
12
HBA
15
HBD
436.4
PSA (Ų)
0.02
QED
3
Ro5 Violations
31
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | EC50 | 4.77 | 4.77 | 17100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | EC50 | = | 17100.0 | nM | 4.77 | Inhibition of Keap1 (unknown origin) interaction to Nrf2 | 26348784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26348784 | 10.1021/acs.jmedchem.5b00602 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine