Compound Detail
CHEMBL300454
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COC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(OCCC#N)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
Basic Information
| ChEMBL ID | CHEMBL300454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAUPZWJCAHDSFU-NQYSYDBVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
600.5
MW (Da)
2.72
ALogP
11
HBA
3
HBD
226.3
PSA (Ų)
0.06
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | EC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | EC50 | = | 400.0 | nM | 6.4 | Effective molar concentration required to inhibit the replication of HIV-1 in hu... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9341906 | 10.1021/jm960694f | ADMET | 2 |
| - | 10.1016/0960-894X(95)00302-A | ADMET | 2 |
| 9341906 | 10.1021/jm960694f | CCRF-CEM | 1 |
| - | 10.1016/0960-894X(95)00302-A | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| - | 10.1016/0960-894X(95)00302-A | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine