Compound Detail
CHEMBL454016
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O=C(NCCN1CCCCC1)c1cccc2c(NCCN3CCN(CCNc4c5ccccc5nc5c(C(=O)NCCN6CCCCC6)cccc45)CC3)c3ccccc3nc12
Basic Information
| ChEMBL ID | CHEMBL454016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTTNIZXLWOVVEL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
835.1
MW (Da)
6.66
ALogP
10
HBA
4
HBD
121.0
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 130.0 | nM | 6.89 | Cytotoxicity against human CCRF-CEM cells after 72 hrs | 18329887 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18329887 | 10.1016/j.bmc.2008.02.063 | CCRF-CEM | 2 |
| 18329887 | 10.1016/j.bmc.2008.02.063 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine