Compound Detail
CHEMBL436262
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CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(C(=O)NC)c3)S2(=O)=O)c1
Basic Information
| ChEMBL ID | CHEMBL436262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXCRNYYHOBWABD-WZJLIZBTSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
688.8
MW (Da)
2.59
ALogP
8
HBA
4
HBD
157.7
PSA (Ų)
0.18
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.17
Ki 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Kd | 6.17 | 6.17 | 675.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 6.2 | nM | 8.21 | Inhibition constant against HIV-1 Protease (Remeasured value) | 12459011 |
| Human immunodeficiency virus type 1 protease | Kd | = | 675.0 | nM | 6.17 | Equilibrium constant for the interaction between inhibitor and HIV-1 Protease | 12459011 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459011 | 10.1021/jm0208370 | Human immunodeficiency virus type 1 protease | 4 |
Data from ChEMBL 36 via Core Engine