Compound Detail
CHEMBL5415697
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Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(Nc6ccc(S(=O)(=O)N7CCCC7)cc6)c5)cc24)CCCCC3)C1
Basic Information
| ChEMBL ID | CHEMBL5415697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNDHLWWANDTOAT-UQIIZPHYSA-N |
| Parent Compound | CHEMBL5499187 |
| Active Moiety | CHEMBL5499187 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
582.8
MW (Da)
5.63
ALogP
7
HBA
2
HBD
104.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 5.3 | 5.3 | 4957.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 4957.0 | nM | 5.3 | Inhibition of equine serum BuChE using butyl thiocholine iodine as substrate for... | 36054949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36054949 | 10.1016/j.ejmech.2022.114701 | CDK9/cyclin T1 | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | HCT-116 | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | SW480 | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | A549 | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | MCF7 | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | Acetylcholinesterase | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | Cholinesterase | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | CDK2/Cyclin A2 | 1 |
Data from ChEMBL 36 via Core Engine