Compound Detail
CHEMBL6002831
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[C-]#[N+]CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL6002831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZXSYFKSVMSTCF-NSCUHMNNSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
3.57
ALogP
5
HBA
0
HBD
62.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.14 | 6.4033 | 73.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 73.0 | nM | 7.14 | Cyp11 Assay : Cyp11 assay protocol: AD293 cells that stably over-express recombi... | - |
| Unchecked | IC50 | = | 86.0 | nM | 7.07 | Cyp17 Assay : Cyp17 assay protocol: AD293 cells that stably over-express recombi... | - |
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | Cyp21 Assay : Cyp21 assay protocol: AD293 cells that stably over-express recombi... | - |
Data from ChEMBL 36 via Core Engine