Compound Detail
CHEMBL433973
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COC(=O)NCCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
Basic Information
| ChEMBL ID | CHEMBL433973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSQCICICDZVMLY-JIPUOCAHSA-N |
2
Targets
7
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
705.8
MW (Da)
3.42
ALogP
11
HBA
3
HBD
171.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.8
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MT4 CHEMBL388 | IC50 | 8.8 | 8.22 | 1.6 | 3 |
| Human immunodeficiency virus CHEMBL613758 | IC50 | 8.66 | 8.0667 | 2.2 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 20.0 | % | Rattus norvegicus |
| T1/2 | 1.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MT4 | IC50 | = | 1.6 | nM | 8.8 | Antiviral activity against wild-type HIV virus (HXB2) was determined in MT-4 cel... | 15013001 |
| Human immunodeficiency virus | IC50 | = | 2.2 | nM | 8.66 | Inhibitory concentration against wild type Human immuno deficiency virus (HXB2) ... | 15990305 |
| MT4 | IC50 | = | 9.2 | nM | 8.04 | Antiviral activity against PI resistant virus D545701 was determined in MT-4 cel... | 15013001 |
| MT4 | IC50 | = | 15.0 | nM | 7.82 | Antiviral activity against PI resistant virus EP13 was determined in MT-4 cell l... | 15013001 |
| Human immunodeficiency virus | IC50 | = | 15.0 | nM | 7.82 | Inhibitory concentration against wild type Human immuno deficiency virus (D54570... | 15990305 |
| Human immunodeficiency virus | IC50 | = | 19.0 | nM | 7.72 | Inhibitory concentration against wild type Human immuno deficiency virus (EP13) ... | 15990305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15013001 | 10.1016/j.bmcl.2003.12.008 | MT4 | 3 |
| 15990305 | 10.1016/j.bmcl.2005.05.129 | Human immunodeficiency virus | 3 |
| 15013001 | 10.1016/j.bmcl.2003.12.008 | Rattus norvegicus | 2 |
| 15013001 | 10.1016/j.bmcl.2003.12.008 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine