Compound Detail
CHEMBL443030
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COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(Cc3ccccc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL443030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMBZSBGCSQGJAQ-GRKNLSHJSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
583.7
MW (Da)
4.94
ALogP
7
HBA
3
HBD
105.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.7
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MT4 CHEMBL388 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.4 | 7.97 | 4.0 | 2 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | EC50 | 8.22 | 7.8467 | 6.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MT4 | EC50 | = | 2.0 | nM | 8.7 | In vitro effective concentration against MT-4 cell line | 8558507 |
| Human immunodeficiency virus 1 | EC50 | = | 4.0 | nM | 8.4 | Antiviral activity against HIV1 in the absence of human serum | 16203141 |
| Human immunodeficiency virus type 1 protease | EC50 | = | 6.0 | nM | 8.22 | Antiviral activity against wild type HXB2 virus protease | 8558507 |
| Human immunodeficiency virus type 1 protease | EC50 | = | 21.0 | nM | 7.68 | Antiviral activity against 460.2 clone of HXB2 mutant virus in their protease se... | 8558507 |
| Human immunodeficiency virus type 1 protease | EC50 | = | 23.0 | nM | 7.64 | Antiviral activity against 460.6 clone of HXB2 mutant virus in their protease se... | 8558507 |
| Human immunodeficiency virus 1 | EC50 | = | 29.0 | nM | 7.54 | Antiviral activity against HIV1 in the presence of 50% human serum | 16203141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8558507 | 10.1021/jm9507183 | Human immunodeficiency virus type 1 protease | 4 |
| 16203141 | 10.1016/j.bmcl.2005.08.093 | Human immunodeficiency virus 1 | 2 |
| 8558507 | 10.1021/jm9507183 | MT4 | 1 |
| 16203141 | 10.1016/j.bmcl.2005.08.093 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine