Compound Detail
CHEMBL5281316
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CC(C)OC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3cccc(NC(=O)/C=C/CN(C)C)c3)[nH]c12
Basic Information
| ChEMBL ID | CHEMBL5281316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQPYAXPCLQILKZ-FMIVXFBMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
547.7
MW (Da)
4.78
ALogP
7
HBA
2
HBD
99.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-474 CHEMBL614529 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-474 | EC50 | = | 10000.0 | nM | 5.0 | Antiproliferative activity against human BT-474 cells | 34555614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34555614 | 10.1016/j.ejmech.2021.113855 | Lysine-specific demethylase 5A | 1 |
| 34555614 | 10.1016/j.ejmech.2021.113855 | Lysine-specific demethylase 5B | 1 |
| 34555614 | 10.1016/j.ejmech.2021.113855 | Lysine-specific demethylase 4A | 1 |
| 34555614 | 10.1016/j.ejmech.2021.113855 | BT-474 | 1 |
Data from ChEMBL 36 via Core Engine