Compound Detail
CHEMBL4225028
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C=C(C)[C@@H]1CC[C@]2(CNCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4225028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLRUSPOBXPXIKJ-WCENMHOUSA-N |
2
Targets
6
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
705.1
MW (Da)
8.36
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.15
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gag-Pol polyprotein CHEMBL3638360 | EC50 | 9.15 | 9.15 | 0.7 | 1 |
| Unchecked CHEMBL612545 | EC50 | 9.15 | 8.7533 | 0.7 | 3 |
| Gag-Pol polyprotein CHEMBL3638360 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1444667.94 | ng.hr.mL-1 | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gag-Pol polyprotein | EC50 | = | 0.7 | nM | 9.15 | Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in hum... | 29631960 |
| Unchecked | EC50 | = | 0.7 | nM | 9.15 | Binding affinity to wild type HIV-1 NL4-3 CA-SP1 cleavage site of Gag-Pol protei... | 30891128 |
| Unchecked | EC50 | = | 1.3 | nM | 8.89 | Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-Pol protein harboring V370... | 30891128 |
| Gag-Pol polyprotein | IC50 | = | 1.3 | nM | 8.89 | Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 in... | 29631960 |
| Unchecked | EC50 | = | 6.0 | nM | 8.22 | Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-pol protein harboring delt... | 30891128 |
| Unchecked | IC50 | = | 6.0 | nM | 8.22 | Binding affinity to CA-SP1 P373S/V370 deletion mutant in HIV-1 subtype B NL4-3 i... | 29631960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30891128 | 10.1021/acsmedchemlett.8b00656 | Unchecked | 4 |
| 29631960 | 10.1016/j.bmcl.2018.03.067 | ADMET | 3 |
| 29631960 | 10.1016/j.bmcl.2018.03.067 | Gag-Pol polyprotein | 2 |
| 29631960 | 10.1016/j.bmcl.2018.03.067 | Unchecked | 1 |
| 29631960 | 10.1016/j.bmcl.2018.03.067 | MT2 | 1 |
| 29631960 | 10.1016/j.bmcl.2018.03.067 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine