Compound Detail
CHEMBL320935
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CN(C)CCNC(=O)c1ccc(NCCN(C)CCNc2ccc(C(=O)NCCN(C)C)c3nc4ccccc4c(O)c23)c2c(O)c3ccccc3nc12
Basic Information
| ChEMBL ID | CHEMBL320935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOOFXGXTHWRVCI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
731.9
MW (Da)
4.54
ALogP
11
HBA
6
HBD
158.2
PSA (Ų)
0.08
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 410.0 | nM | 6.39 | 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