Compound Detail
CHEMBL255733
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CN(C)CCCNc1cc2c3c(c(NCCCN(C)C)cc4c3c1C(=O)N(CCCN(C)C)C4=O)C(=O)N(CCCN(C)C)C2=O
Basic Information
| ChEMBL ID | CHEMBL255733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLXABCBIWRPKSJ-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
636.8
MW (Da)
2.66
ALogP
10
HBA
2
HBD
111.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.54
EC50 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 7.54 | 7.54 | 28.7 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.98 | 6.98 | 104.7 | 1 |
| WI-38 CHEMBL614391 | IC50 | 6.53 | 6.53 | 292.3 | 1 |
| MRC5 CHEMBL614181 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Leishmania major CHEMBL612879 | IC50 | 4.93 | 4.93 | 11780.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 28.7 | nM | 7.54 | Antiproliferative activity against human A549 cells by SRB assay | 18243701 |
| Trypanosoma brucei | IC50 | = | 54.0 | nM | 7.27 | Antitrypanosomal activity against bloodstream-stage Trypanosoma brucei measured ... | 38924701 |
| MCF7 | IC50 | = | 104.7 | nM | 6.98 | Antiproliferative activity against human MCF7 cells by SRB assay | 18243701 |
| WI-38 | IC50 | = | 292.3 | nM | 6.53 | Antiproliferative activity against human WI38 cells by SRB assay | 18243701 |
| MRC5 | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxicity against human MRC5 cells incubated for 72 hrs by alamar blue staini... | 38924701 |
| Leishmania major | IC50 | = | 11780.0 | nM | 4.93 | Antileishmanial activity against Leishmania major promastigotes MHOM/IL/80/Fried... | 38924701 |
| Unchecked | EC50 | = | 25000.0 | nM | 4.6 | Inhibition of telomerase by TRAP assay | 18243701 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18243701 | 10.1016/j.bmcl.2008.01.050 | Unchecked | 2 |
| 18243701 | 10.1016/j.bmcl.2008.01.050 | MCF7 | 2 |
| 38924701 | 10.1021/acs.jmedchem.4c00135 | ADMET | 2 |
| 38924701 | 10.1021/acs.jmedchem.4c00135 | quadruplex DNA | 2 |
| 18243701 | 10.1016/j.bmcl.2008.01.050 | DNA | 1 |
| 18243701 | 10.1016/j.bmcl.2008.01.050 | A549 | 1 |
| 18243701 | 10.1016/j.bmcl.2008.01.050 | WI-38 | 1 |
| 38924701 | 10.1021/acs.jmedchem.4c00135 | MRC5 | 1 |
| 38924701 | 10.1021/acs.jmedchem.4c00135 | Trypanosoma brucei | 1 |
| 38924701 | 10.1021/acs.jmedchem.4c00135 | Leishmania major | 1 |
Data from ChEMBL 36 via Core Engine