Compound Detail
CHEMBL4473449
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C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4473449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSKHVZAJPNFSLY-QOJCPNLVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
880.0
MW (Da)
-5.08
ALogP
14
HBA
16
HBD
421.4
PSA (Ų)
0.02
QED
3
Ro5 Violations
30
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock-related 70 kDa protein 2 CHEMBL2062348 | IC50 | 5.19 | 5.19 | 6430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock-related 70 kDa protein 2 | IC50 | = | 6430.0 | nM | 5.19 | Inhibition of (2S,8S,11S,14S)-2-(4-aminobutyl)-14-(3-guanidinopropyl)-8-(4-hydro... | 30507174 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30507174 | 10.1021/acs.jmedchem.8b01436 | Heat shock-related 70 kDa protein 2 | 3 |
| 30507174 | 10.1021/acs.jmedchem.8b01436 | HSPA2/STIP1 | 2 |
Data from ChEMBL 36 via Core Engine