Compound Detail
CHEMBL3301620
TEMSAVIR 🧪 Phase II
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🧪 Phase II
COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
Basic Information
| ChEMBL ID | CHEMBL3301620 |
| Name | TEMSAVIR |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | QRPZBKAMSFHVRW-UHFFFAOYSA-N |
11
Targets
63
Activities
3
Assay Types
23
PK Parameters
20
Publications
2
Known Names
1
Indications
Molecular Properties
473.5
MW (Da)
1.63
ALogP
8
HBA
1
HBD
126.3
PSA (Ų)
0.34
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Indications
HIV Infections
Activity Summary
IC50 34 meas. best 8.34
EC50 27 meas. best 10.0
Kd 2 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 10.0 | 8.9441 | 0.1 | 27 |
| Envelope glycoprotein gp160 CHEMBL1293311 | Kd | 9.08 | 9.08 | 0.8 | 1 |
| Unchecked CHEMBL612545 | Kd | 9.08 | 9.08 | 0.8 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.34 | 6.5978 | 4.6 | 23 |
| Unchecked CHEMBL612545 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.66 | 4.66 | 21900.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.6 | 4.6 | 25000.0 | 2 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 24621.48 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 52557.39 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 28882.89 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 6628.86 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 1.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 7.5 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 5.19 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 6400.0 | nM | Rattus norvegicus |
| F | 52.0 | % | Rattus norvegicus |
| F | 80.0 | % | Macaca fascicularis |
| F | 80.0 | % | Canis lupus familiaris |
| F | 80.0 | % | Rattus norvegicus |
| F | 82.0 | % | Rattus norvegicus |
| F | 89.0 | % | Canis lupus familiaris |
| F | 64.0 | % | Macaca fascicularis |
| Fu | 0.185 | - | Homo sapiens |
| Fu | 0.131 | - | Homo sapiens |
| T1/2 | 5.9 | hr | Rattus norvegicus |
| T1/2 | 7.633 | hr | Human immunodeficiency virus 1 |
| T1/2 | 4.3 | hr | Rattus norvegicus |
| T1/2 | 7.633 | hr | Human immunodeficiency virus 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine