Compound Detail
CHEMBL436755
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COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL436755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSDFQERHLPEHEB-UNMGZEBXSA-N |
5
Targets
7
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
3.04
ALogP
7
HBA
5
HBD
140.2
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.8
Ki 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| MT4 CHEMBL388 | EC50 | 5.8 | 5.74 | 1600.0 | 3 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 527.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 6.0 | nM | 8.22 | Inhibitory activity against HIV1 protease expressed in Escherichia coli in a flu... | 16335934 |
| Protease | Ki | = | 6.0 | nM | 8.22 | Inhibition of HIV1 protease | 19635672 |
| MT4 | EC50 | = | 1600.0 | nM | 5.8 | Antiviral activity against mutant HIV1 (V32I, M46I, A71V, V82A) infected MT4 cel... | 16335934 |
| MT4 | EC50 | = | 1900.0 | nM | 5.72 | Antiviral activity against HIV1 infected MT4 cells by colorimetric XTT assay | 16335934 |
| Human immunodeficiency virus 1 | EC50 | = | 1900.0 | nM | 5.72 | Antiviral activity against HIV1 replication in infected cells | 19635672 |
| MT4 | EC50 | = | 2000.0 | nM | 5.7 | Antiviral activity against mutant HIV1 (V32I, M46I, V82A) infected MT4 cells by ... | 16335934 |
| Unchecked | Ki | = | 12000.0 | nM | 4.92 | Inhibition of Plasmodium falciparum plasmepsin-4 | 19635672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16335934 | 10.1021/jm050790t | MT4 | 3 |
| 16335934 | 10.1021/jm050790t | Human immunodeficiency virus type 1 protease | 1 |
| 16335934 | 10.1021/jm050790t | Caco-2 | 1 |
| 16335934 | 10.1021/jm050790t | Homo sapiens | 1 |
| 19635672 | 10.1016/j.bmc.2009.06.065 | Protease | 1 |
| 19635672 | 10.1016/j.bmc.2009.06.065 | Human immunodeficiency virus 1 | 1 |
| 19635672 | 10.1016/j.bmc.2009.06.065 | Unchecked | 1 |
| 19961222 | 10.1021/jm901165g | Protease | 1 |
| 19961222 | 10.1021/jm901165g | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine