Compound Detail
CHEMBL288254
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O=C1N(Cc2ccc3[nH]ncc3c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
Basic Information
| ChEMBL ID | CHEMBL288254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYUHJAIPECDEBR-CKOYEXALSA-N |
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
5.85
ALogP
4
HBA
3
HBD
101.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.7 | 10.685 | 0.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 250.0 | nM | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.02 | nM | 10.7 | Inhibition constant of HIV protease inhibitors | 9888839 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.01995 | nM | 10.7 | Inhibitory activity against HIV-1 protease | 11831910 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.02004 | nM | 10.7 | Inhibitory activity of compound against HIV-1 aspartyl protease. | 12419382 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.023 | nM | 10.64 | Inhibitory activity against HIV protease | 9632373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9888839 | 10.1021/jm9803626 | Human immunodeficiency virus type 1 protease | 1 |
| 9888839 | 10.1021/jm9803626 | MT2 | 1 |
| 9888839 | 10.1021/jm9803626 | Canis familiaris | 1 |
| 11831910 | 10.1021/jm010417v | Human immunodeficiency virus type 1 protease | 1 |
| 12419382 | 10.1016/s0960-894x(02)00741-2 | Human immunodeficiency virus type 1 protease | 1 |
| 9632373 | 10.1021/jm980103g | Human immunodeficiency virus type 1 protease | 1 |
| 9632373 | 10.1021/jm980103g | MT2 | 1 |
Data from ChEMBL 36 via Core Engine