Compound Detail
CHEMBL5395148
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CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCn1cnc2c(N)nc(F)nc21)N[C@@H](Cc1ccccc1)C(=O)OC(C)C
Basic Information
| ChEMBL ID | CHEMBL5395148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWQLAHRXMLWWFW-UIOOFZCWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
669.7
MW (Da)
4.02
ALogP
11
HBA
3
HBD
172.6
PSA (Ų)
0.06
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.84 | 6.84 | 145.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 145.0 | nM | 6.84 | Inhibition of Bordetella pertussis Adenylate cyclase toxin | 37939493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37939493 | 10.1016/j.bmc.2023.117512 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine