Compound Detail
CHEMBL13217
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
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](SCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL13217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIWNNAIJMGZTNA-OKDNLZPVSA-N |
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
632.9
MW (Da)
4.85
ALogP
7
HBA
3
HBD
103.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.4
IC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1084.11 | ng.hr.mL-1 | - |
| Cmax | 1662.0 | nM | - |
| F | 22.0 | % | Rattus norvegicus |
| T1/2 | 0.7 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 1.8 | nM | 8.74 | In vitro inhibition of HIV-1. | 10737742 |
| Human immunodeficiency virus 1 | EC50 | = | 4.0 | nM | 8.4 | Effective concentration to inhibit replication of viral strain HIV-1 IIIB in acu... | 10737742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10737742 | 10.1021/jm990336n | ADMET | 4 |
| 10737742 | 10.1021/jm990336n | Human immunodeficiency virus type 1 protease | 1 |
| 10737742 | 10.1021/jm990336n | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine