Compound Detail
CHEMBL336442
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CCOC(=O)Nc1cc(COC(=O)CCC(=O)Nc2cc(C(=O)NCCN(C)C)n(C)c2)cc(Nc2c3ccccc3nc3ccccc23)c1
Basic Information
| ChEMBL ID | CHEMBL336442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIOCNDJPORCZCG-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
679.8
MW (Da)
5.79
ALogP
10
HBA
4
HBD
155.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HONE1 cell line CHEMBL614830 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.1 | 6.75 | 80.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| MX1 CHEMBL613704 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| TSGH CHEMBL615018 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.75 | 4.75 | 17600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HONE1 cell line | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against human nasopharyngeal carcinoma HONE-1 | 12238927 |
| NON-PROTEIN TARGET | IC50 | = | 80.0 | nM | 7.1 | Cytotoxicity against human nasopharyngeal carcinoma BM-1 | 12238927 |
| HepG2 | IC50 | = | 80.0 | nM | 7.1 | Cytotoxicity against human hepatoma Hepa-G2 | 12238927 |
| MX1 | IC50 | = | 85.0 | nM | 7.07 | Cytotoxicity against human Breast carcinoma MX-1 | 12238927 |
| HT-29 | IC50 | = | 230.0 | nM | 6.64 | Cytotoxicity against human colon HT-29 cell line | 12238927 |
| NON-PROTEIN TARGET | IC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against human Glioblastoma multiformi DBTRG | 12238927 |
| TSGH | IC50 | = | 1200.0 | nM | 5.92 | In vitro cytotoxicity against human TSGH | 12238927 |
| CCRF-CEM | IC50 | = | 17600.0 | nM | 4.75 | Cytotoxicity against human T-cell acute lymphocytic leukemia CCRF-CEM | 12238927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12238927 | 10.1021/jm0200714 | NON-PROTEIN TARGET | 2 |
| 12238927 | 10.1021/jm0200714 | HT-29 | 1 |
| 12238927 | 10.1021/jm0200714 | HONE1 cell line | 1 |
| 12238927 | 10.1021/jm0200714 | TSGH | 1 |
| 12238927 | 10.1021/jm0200714 | HepG2 | 1 |
| 12238927 | 10.1021/jm0200714 | MX1 | 1 |
| 12238927 | 10.1021/jm0200714 | CCRF-CEM | 1 |
| 12238927 | 10.1021/jm0200714 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine