Compound Detail
CHEMBL4457431
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CC(C)[C@H](NC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4457431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYDSPQWHGJPTID-CCCORHSVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
755.0
MW (Da)
8.08
ALogP
6
HBA
4
HBD
159.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 4.7 | 4.7 | 19800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 19800.0 | nM | 4.7 | 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