Compound Detail
CHEMBL326344
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COc1ccc2nc3cc(C(=O)NCCCN(C)CCCNC(=O)c4ccc(NCCN(C)C)c5c(O)c6cc(OC)ccc6nc45)cc(NCCN(C)C)c3c(O)c2c1
Basic Information
| ChEMBL ID | CHEMBL326344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTDHUQXVCFGMSZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
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 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 2.0 | nM | 8.7 | 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 | RPMI-8226 | 3 |
| 12825949 | 10.1021/jm030820x | NCI-H460 | 3 |
| 12825949 | 10.1021/jm030820x | HCT-116 | 3 |
| 12825949 | 10.1021/jm030820x | SNB-19 | 3 |
| 12825949 | 10.1021/jm030820x | LOX IMVI | 3 |
| 12825949 | 10.1021/jm030820x | OVCAR-4 | 3 |
| 12825949 | 10.1021/jm030820x | 786-0 | 3 |
| 12825949 | 10.1021/jm030820x | DU-145 | 3 |
| 12825949 | 10.1021/jm030820x | MCF7 | 3 |
| 12825949 | 10.1021/jm030820x | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine