Compound Detail
CHEMBL3822579
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CN(C)C1CCN(CCn2nc(-c3ccc(NC(=O)OC(C)(C)C)c(O)c3)c3c(N)ncnc32)CC1
Basic Information
| ChEMBL ID | CHEMBL3822579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTEUCEPEPAQVOQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
3.15
ALogP
10
HBA
3
HBD
134.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | EC50 | 5.01 | 5.01 | 9710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | EC50 | = | 9710.0 | nM | 5.01 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 27115835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27115835 | 10.1021/acs.jmedchem.6b00065 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine