Compound Detail
CHEMBL81383
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(Nc1ccccn1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL81383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTTYWAAVPCSYCV-VNXDFUDDSA-N |
1
Targets
5
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
746.9
MW (Da)
6.36
ALogP
7
HBA
4
HBD
148.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 11.0 | 10.496 | 0.0 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 70.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 267.78 | nM | Canis lupus familiaris |
| T1/2 | 1.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.01 | nM | 11.0 | Binding affinity for HIV-1 protease | 8863807 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.043 | nM | 10.37 | Affinity against HIV protease | 9406598 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.043 | nM | 10.37 | Inhibition of HIV-1 protease | 9925730 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.043 | nM | 10.37 | Inhibitory activity against HIV-1 protease | 8863807 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.043 | nM | 10.37 | Inhibitory activity against HIV protease | 9632373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9406598 | 10.1021/jm970288b | Canis familiaris | 4 |
| 9406598 | 10.1021/jm970288b | Human immunodeficiency virus type 1 protease | 2 |
| 8863807 | 10.1021/jm9602773 | Human immunodeficiency virus type 1 protease | 2 |
| 9925730 | 10.1021/jm980369n | Human immunodeficiency virus type 1 protease | 1 |
| 8863807 | 10.1021/jm9602773 | Human immunodeficiency virus 1 | 1 |
| 8863807 | 10.1021/jm9602773 | No relevant target | 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