Compound Detail
CHEMBL107438
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CN(C)CCNc1cc(C(=O)NCCCN(C)CCCNC(=O)c2ccc(NCCN(C)C)c3c(O)c4cc(O)ccc4nc23)cc2nc3ccc(O)cc3c(O)c12
Basic Information
| ChEMBL ID | CHEMBL107438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKDKXARZFLKHEO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
792.0
MW (Da)
4.73
ALogP
13
HBA
8
HBD
198.7
PSA (Ų)
0.04
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 800.0 | nM | 6.1 | In vitro cytotoxic activity against human colon adenocarcinoma (HT-29). | 12825949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825949 | 10.1021/jm030820x | ADMET | 3 |
| 12825949 | 10.1021/jm030820x | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine