Compound Detail
CHEMBL4443019
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CC(C)(CC(=O)O)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCC(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL4443019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIJYEAFQZCOQSK-FIZHSGQXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
769.1
MW (Da)
8.47
ALogP
6
HBA
4
HBD
159.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 4.41 | 4.41 | 38800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 38800.0 | nM | 4.41 | 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