Compound Detail
CHEMBL267571
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Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](Sc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL267571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVPSCZBMYQIZMS-QNRWOPMTSA-N |
4
Targets
6
Activities
3
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
618.8
MW (Da)
4.71
ALogP
7
HBA
3
HBD
103.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.7
IC50 2 meas. best 8.8
Ki 2 meas. best 10.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | Ki | 10.64 | 10.64 | 0.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Human rhinovirus A protease CHEMBL2857 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1096.58 | ng.hr.mL-1 | - |
| Cmax | 941.0 | - | - |
| F | 61.0 | % | Rattus norvegicus |
| T1/2 | 0.4 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | Ki | = | 0.023 | nM | 10.64 | The binding affinity is evaluated for viral strains HIV-2 ROD | 10737742 |
| Human immunodeficiency virus 1 | Ki | = | 0.06 | nM | 10.22 | The binding affinity is evaluated for viral strains HIV-1 IIIB | 10737742 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 1.6 | nM | 8.8 | In vitro inhibition of HIV-1. | 10737742 |
| Human immunodeficiency virus 1 | EC50 | = | 2.0 | nM | 8.7 | Effective concentration to inhibit replication of viral strain HIV-1 IIIB in acu... | 10737742 |
| Human rhinovirus A protease | IC50 | = | 2.3 | nM | 8.64 | The inhibitory concentration was evaluated for viral strains HIV-2 ROD using a H... | 10737742 |
| Human immunodeficiency virus 2 | EC50 | = | 3.0 | nM | 8.52 | Effective concentration to inhibit replication of viral strain HIV-2 ROD in acut... | 10737742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10737742 | 10.1021/jm990336n | ADMET | 4 |
| 10737742 | 10.1021/jm990336n | Human immunodeficiency virus 1 | 2 |
| 10737742 | 10.1021/jm990336n | Human immunodeficiency virus 2 | 2 |
| 10737742 | 10.1021/jm990336n | Human immunodeficiency virus type 1 protease | 1 |
| 10737742 | 10.1021/jm990336n | Human rhinovirus A protease | 1 |
Data from ChEMBL 36 via Core Engine