Compound Detail
CHEMBL5181563
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O[C@H](COc1cccc2ncccc12)CN1CCN([C@@H]2C3C=CC=CC3[C@@H]3[C@H](C4C=CC=CC42)C3(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL5181563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCTYEXYWYCXACB-LLYRWFLESA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
4.57
ALogP
5
HBA
1
HBD
48.8
PSA (Ų)
0.59
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.6 | 8.0525 | 0.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.25 | nM | 9.6 | Potentiation of paclitaxel-induced cytotoxicity against human KBV cells assessed... | 35219948 |
| Unchecked | IC50 | = | 8.29 | nM | 8.08 | Potentiation of vincristine-induced cytotoxicity against human KBV cells assesse... | 35219948 |
| Unchecked | IC50 | = | 16.01 | nM | 7.8 | Potentiation of cisplatin-induced cytotoxicity against human KBV cells assessed ... | 35219948 |
| Unchecked | IC50 | = | 186.25 | nM | 6.73 | Potentiation of mitoxantrone-induced cytotoxicity against human KBV cells assess... | 35219948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35219948 | 10.1016/j.ejmech.2022.114207 | Unchecked | 8 |
Data from ChEMBL 36 via Core Engine