Compound Detail
CHEMBL4530451
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CC1(C)CC[C@]2(C(=O)NCCCCCC(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4530451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZCUJLFFPCGLAL-MVEQPZJASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
775.0
MW (Da)
8.59
ALogP
6
HBA
4
HBD
159.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-... | 31617361 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31617361 | 10.1021/acs.jnatprod.9b00649 | Protease | 1 |
Data from ChEMBL 36 via Core Engine