Compound Detail
CHEMBL456945
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Cc1c(CC#N)c(=O)oc2c3c(ccc12)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL456945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEILOBFERFGHAU-IIZQEREFSA-N |
1
Targets
14
Activities
1
Assay Types
9
PK Parameters
9
Publications
0
Known Names
Molecular Properties
675.7
MW (Da)
5.08
ALogP
12
HBA
0
HBD
168.4
PSA (Ų)
0.23
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 14 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.62 | 6.0414 | 2.4 | 14 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3254.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5801.12 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 58.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 17.8 | % | Rattus norvegicus |
| T1/2 | 1.617 | hr | Rattus norvegicus |
| T1/2 | 2.783 | hr | Rattus norvegicus |
| Vd | 2.34 | L.kg-1 | Rattus norvegicus |
| Vd | 8.19 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053755 | 10.1021/jm8003009 | Human immunodeficiency virus 1 | 21 |
| 19053755 | 10.1021/jm8003009 | Rattus norvegicus | 9 |
| 19053755 | 10.1021/jm8003009 | Unchecked | 5 |
| 19053755 | 10.1021/jm8003009 | H9 | 1 |
| 19053755 | 10.1021/jm8003009 | ADMET | 1 |
| 19053755 | 10.1021/jm8003009 | MT2 | 1 |
| 19053755 | 10.1021/jm8003009 | MT4 | 1 |
| 19053755 | 10.1021/jm8003009 | PBMC | 1 |
| 19053755 | 10.1021/jm8003009 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine