Compound Detail
CHEMBL127524
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CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2ccccn2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2ccccn2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL127524 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBBBMHGFCVYISD-CXPJILFNSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
768.9
MW (Da)
2.78
ALogP
10
HBA
6
HBD
201.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.22
Kd 1 meas. best 8.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.22 | 9.215 | 0.6 | 2 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Kd | 8.93 | 8.93 | 1.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.6 | nM | 9.22 | Inhibitory activity against HIV-1 protease expressed in Escherichia coli | 10508432 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.61 | nM | 9.21 | Inhibition constant against HIV-1 Protease (Remeasured value) | 12459011 |
| Human immunodeficiency virus type 1 protease | Kd | = | 1.18 | nM | 8.93 | 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 |
| 10508432 | 10.1021/jm9910371 | MT4 | 2 |
| 10508432 | 10.1021/jm9910371 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine