Compound Detail
CHEMBL2376052
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CN(C)CCCNCCC(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2-c2nc(NCCCN(C)C)c3ccccc3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL2376052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQMOUDKJIKBGEC-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
631.2
MW (Da)
5.44
ALogP
8
HBA
4
HBD
114.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Kd 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.42 | 6.42 | 379.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 379.0 | nM | 6.42 | Binding affinity to human biotinylated telomeric G-quadruplex 5'-d(GGG[TTAGGG]3)... | 23454529 |
| HL-60 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human HL60 cells after 48 hrs by MTT assay | 23454529 |
| Telomerase reverse transcriptase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of telomerase in human HL60 cell extract by TRAP-LIG assay | 23454529 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23454529 | 10.1016/j.ejmech.2013.01.051 | Unchecked | 7 |
| 23454529 | 10.1016/j.ejmech.2013.01.051 | HL-60 | 4 |
| 27372288 | 10.1016/j.ejmech.2016.06.040 | Unchecked | 2 |
| 23454529 | 10.1016/j.ejmech.2013.01.051 | Telomerase reverse transcriptase | 1 |
| 33355454 | 10.1021/acs.jmedchem.0c01145 | SMMC-7721 | 1 |
Data from ChEMBL 36 via Core Engine