Compound Detail
CHEMBL104306
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COc1ccc2nc3c(C(=O)NCCN(C)C)ccc(NCCCN(C)CCCNc4ccc(C(=O)NCCN(C)C)c5nc6ccc(OC)cc6c(O)c45)c3c(O)c2c1
Basic Information
| ChEMBL ID | CHEMBL104306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVMPDWSXRLEHOW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
820.0
MW (Da)
5.34
ALogP
13
HBA
6
HBD
176.7
PSA (Ų)
0.04
QED
4
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 39.0 | nM | 7.41 | In vitro cytotoxic activity against human colon adenocarcinoma (HT-29). | 12825949 |
| HT-29 | IC50 | = | 39.0 | nM | 7.41 | Cytotoxicity is determined as the concentration required to inhibit the growth o... | 15456268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825949 | 10.1021/jm030820x | ADMET | 3 |
| 15456268 | 10.1021/jm049706k | Nucleic Acid | 3 |
| 12825949 | 10.1021/jm030820x | Homo sapiens | 1 |
| 15456268 | 10.1021/jm049706k | Calf thymus DNA | 1 |
| 15456268 | 10.1021/jm049706k | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine