Compound Detail
CHEMBL78671
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O=C1N(Cc2ccc3[nH]ncc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
Basic Information
| ChEMBL ID | CHEMBL78671 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMCVFDPMIZPVDS-WZJLIZBTSA-N |
1
Targets
3
Activities
1
Assay Types
10
PK Parameters
11
Publications
0
Known Names
Molecular Properties
586.7
MW (Da)
4.82
ALogP
5
HBA
4
HBD
121.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.74 | 10.74 | 0.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.333 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 18.33 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 1022.67 | nM | Canis lupus familiaris |
| Cmax | 1000.0 | nM | Canis lupus familiaris |
| Cmax | 30.0 | nM | Rattus norvegicus |
| F | 13.0 | % | Canis lupus familiaris |
| F | 13.0 | % | - |
| T1/2 | 2.7 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.018 | nM | 10.74 | Inhibitory activity was evaluated against HIV protease | - |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.018 | nM | 10.74 | Compound was evaluated for inhibition of HIV protease | 9871528 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.018 | nM | 10.74 | Inhibitory activity against HIV protease | 9632373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00531-8 | Canis familiaris | 4 |
| - | 10.1016/S0960-894X(96)00531-8 | Human immunodeficiency virus type 1 protease | 3 |
| - | 10.1016/S0960-894X(96)00531-8 | Rattus norvegicus | 2 |
| 9871528 | 10.1016/s0960-894x(98)00118-8 | ADMET | 2 |
| - | 10.1016/S0960-894X(96)00531-8 | No relevant target | 1 |
| 9871528 | 10.1016/s0960-894x(98)00118-8 | Human immunodeficiency virus type 1 protease | 1 |
| 9871528 | 10.1016/s0960-894x(98)00118-8 | MT2 | 1 |
| 9871528 | 10.1016/s0960-894x(98)00118-8 | Canis familiaris | 1 |
| 9871528 | 10.1016/s0960-894x(98)00118-8 | Rattus norvegicus | 1 |
| 9632373 | 10.1021/jm980103g | Human immunodeficiency virus type 1 protease | 1 |
| 9632373 | 10.1021/jm980103g | MT2 | 1 |
Data from ChEMBL 36 via Core Engine