Compound Detail
CHEMBL116759
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O=C(OCc1ccc([N+](=O)[O-])cc1)N1c2ccc(OCCO)cc2[C@@]23O[C@]24CCC[C@H]3C#C/C=C\C#C[C@H]14
Basic Information
| ChEMBL ID | CHEMBL116759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSAVEUZRDREIOT-UFQUDMDWSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
3.83
ALogP
7
HBA
1
HBD
114.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.41
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 39.0 | nM | 7.41 | In vitro cytotoxicity against SKOV-3 cells in the presence of 1 mM NADH co-facto... | 10617083 |
| SK-OV-3 | IC50 | = | 500.0 | nM | 6.3 | In vitro cytotoxicity against SKOV-3 cells in the absence of co-factor | 10617083 |
| SK-OV-3 | IC50 | = | 500.0 | nM | 6.3 | In vitro cytotoxicity against SKOV-3 cells in the presence of 1 mM NADH co-facto... | 10617083 |
| WiDr | IC50 | = | 1810.0 | nM | 5.74 | In vitro cytotoxicity against man colon carcinoma line WiDr cell lines transfect... | 10617083 |
| T78-1 | IC50 | = | 2400.0 | nM | 5.62 | In vitro cytotoxicity against Chinese hamster V79-derived cell line T78-1 transf... | 10617083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10617083 | 10.1016/s0960-894x(99)00627-7 | ADMET | 8 |
| 10617083 | 10.1016/s0960-894x(99)00627-7 | Unchecked | 4 |
| 10617083 | 10.1016/s0960-894x(99)00627-7 | SK-OV-3 | 3 |
| 10617083 | 10.1016/s0960-894x(99)00627-7 | NON-PROTEIN TARGET | 3 |
| 10617083 | 10.1016/s0960-894x(99)00627-7 | WiDr | 2 |
| 10617083 | 10.1016/s0960-894x(99)00627-7 | T78-1 | 1 |
Data from ChEMBL 36 via Core Engine