Compound Detail
CHEMBL2029368
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N[C@@H](CC(=O)O)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL2029368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOIVVWKUAQOMFA-HOFKKMOUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
597.6
MW (Da)
3.44
ALogP
6
HBA
7
HBD
199.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1600.0 | nM | 5.8 | Binding affinity to two PBDs of N36 trimer of gp41 in HIV1 NL4-3 infected in hum... | 33157478 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22424973 | 10.1016/j.bmcl.2012.02.062 | Unchecked | 1 |
| 33157478 | 10.1016/j.bmc.2020.115812 | Unchecked | 1 |
| 33157478 | 10.1016/j.bmc.2020.115812 | TZM | 1 |
Data from ChEMBL 36 via Core Engine