Compound Detail
CHEMBL441645
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CC(=O)O.CCC(C)CNCCc1c2c(nc3cc4c(cc13)OCCO4)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
Basic Information
| ChEMBL ID | CHEMBL441645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJNISMQKIJGWFU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1185925 |
| Active Moiety | CHEMBL1185925 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
3.03
ALogP
9
HBA
2
HBD
111.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| KATO III stomach cancer cell line CHEMBL612700 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 5.74 | 5.74 | 1810.0 | 1 |
| Caov-3 cell line CHEMBL614379 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| HEC-1B cell line CHEMBL614817 | IC50 | 5.46 | 5.46 | 3440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 760.0 | nM | 6.12 | In vitro cytotoxicity against human tumor cell line A549 | 10576688 |
| KATO III stomach cancer cell line | IC50 | = | 1050.0 | nM | 5.98 | In vitro cytotoxicity against human tumor cell line KATO-III | 10576688 |
| DLD-1 | IC50 | = | 1810.0 | nM | 5.74 | In vitro cytotoxicity against human tumor cell line DLD-1 | 10576688 |
| HEC-1B cell line | IC50 | = | 3440.0 | nM | 5.46 | In vitro cytotoxicity against human tumor cell line HEC-1-B | 10576688 |
| Caov-3 cell line | IC50 | = | 3500.0 | nM | 5.46 | In vitro cytotoxicity against human tumor cell line CAOV-3 | 10576688 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10576688 | 10.1016/s0960-894x(99)00555-7 | A549 | 1 |
| 10576688 | 10.1016/s0960-894x(99)00555-7 | DLD-1 | 1 |
| 10576688 | 10.1016/s0960-894x(99)00555-7 | HEC-1B cell line | 1 |
| 10576688 | 10.1016/s0960-894x(99)00555-7 | Caov-3 cell line | 1 |
| 10576688 | 10.1016/s0960-894x(99)00555-7 | KATO III stomach cancer cell line | 1 |
Data from ChEMBL 36 via Core Engine