Compound Detail
CHEMBL190112
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CC(NO)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(C(C)NO)c3)S2(=O)=O)c1
Basic Information
| ChEMBL ID | CHEMBL190112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBEBLHGCLHTBRC-OHHGTCQSSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
692.8
MW (Da)
3.95
ALogP
10
HBA
6
HBD
164.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.77
Ki 1 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Kd | 6.77 | 6.77 | 169.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 5.6 | nM | 8.25 | Inhibition constant for human immunodeficiency virus type 1 protease | 15537350 |
| Human immunodeficiency virus type 1 protease | Kd | = | 169.0 | nM | 6.77 | Binding affinity for human immunodeficiency virus type 1 protease | 15537350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15537350 | 10.1021/jm0499110 | Human immunodeficiency virus type 1 protease | 4 |
| 15537350 | 10.1021/jm0499110 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine