Bromodeoxytopsentin
AlkaPlorer ID: AK005966
Synonym: None
IUPAC Name: [5-(6-bromo-1H-indol-3-yl)-1H-imidazol-2-yl]-(1H-indol-3-yl)methanone
Structure
SMILES: O=C(C1=NC(C2=CNC3=CC(Br)=CC=C23)=CN1)C1=CNC2=CC=CC=C12
InChI: InChI=1S/C20H13BrN4O/c21-11-5-6-13-14(8-23-17(13)7-11)18-10-24-20(25-18)19(26)15-9-22-16-4-2-1-3-12(15)16/h1-10,22-23H,(H,24,25)
InChIKey: RMAWSNVDVKZXDX-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Spongosorites genitrix | Spongosorites | Halichondriidae | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 405.2550000000001
TPSA？: 77.33
MolLogP？: 5.032800000000003
Number of H-Donors: 3
Number of H-Acceptors: 2
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | 786-0 | GI50 | 12735.03 | nM | None |
| Homo sapiens | A498 | GI50 | 33573.76 | nM | None |
| Homo sapiens | A549 | ED50 | 30.0 | ug ml-1 | 10.1021/np049577a |
| Homo sapiens | A549 | GI50 | 34276.78 | nM | None |
| Homo sapiens | ACHN | GI50 | 33884.42 | nM | None |
| Homo sapiens | BT-549 | GI50 | 50003.45 | nM | None |
| Homo sapiens | CAKI-1 | GI50 | 50003.45 | nM | None |
| Homo sapiens | CCRF-CEM | GI50 | 10256.52 | nM | None |
| Homo sapiens | COLO 205 | GI50 | 36643.76 | nM | None |
| Homo sapiens | DU-145 | GI50 | 11015.39 | nM | None |
| Homo sapiens | EKVX | GI50 | 21330.45 | nM | None |
| Homo sapiens | HCC 2998 | GI50 | 50003.45 | nM | None |
| Homo sapiens | HCT-116 | GI50 | 29648.31 | nM | None |
| Homo sapiens | HCT-15 | ED50 | 11.48 | ug ml-1 | 10.1021/np049577a |
| Homo sapiens | HCT-15 | GI50 | 22803.42 | nM | None |
| Homo sapiens | HL-60 | GI50 | 181.97 | nM | None |
| Homo sapiens | HOP-62 | GI50 | 28119.01 | nM | None |
| Homo sapiens | HOP-92 | GI50 | 48083.93 | nM | None |
| Homo sapiens | Hs-578T | GI50 | 39174.19 | nM | None |
| Homo sapiens | HT-29 | GI50 | 19054.61 | nM | None |
| Homo sapiens | IGROV-1 | GI50 | 26121.61 | nM | None |
| Homo sapiens | K562 | GI50 | 21379.62 | nM | None |
| Homo sapiens | K562 | IC50 | 0.6 | ug.mL-1 | 10.1021/np049577a |
| Homo sapiens | K562 | LC50 | 0.6 | ug.mL-1 | 10.1021/np980507b |
| Homo sapiens | KM12 | GI50 | 21727.01 | nM | None |
| Homo sapiens | LOX IMVI | GI50 | 16557.7 | nM | None |
| Homo sapiens | M14 | GI50 | 32809.53 | nM | None |
| Homo sapiens | Malme-3M | GI50 | 50003.45 | nM | None |
| Homo sapiens | MCF7 | GI50 | 21281.39 | nM | None |
| Homo sapiens | MDA-MB-231 | GI50 | 25763.21 | nM | None |
| Homo sapiens | MDA-MB-435 | GI50 | 25468.3 | nM | None |
| Homo sapiens | MDA-N | GI50 | 40179.08 | nM | None |
| Homo sapiens | MOLT-4 | GI50 | 14256.08 | nM | None |
| Homo sapiens | NCI/ADR-RES | GI50 | 35892.19 | nM | None |
| Homo sapiens | NCI-H23 | GI50 | 50003.45 | nM | None |
| Homo sapiens | NCI-H460 | GI50 | 19230.92 | nM | None |
| Homo sapiens | NCI-H522 | GI50 | 50003.45 | nM | None |
| Homo sapiens | OVCAR-3 | GI50 | 18450.15 | nM | None |
| Homo sapiens | OVCAR-5 | GI50 | 31117.16 | nM | None |
| Homo sapiens | OVCAR-8 | GI50 | 22233.1 | nM | None |
| Homo sapiens | PC-3 | GI50 | 13995.87 | nM | None |
| Homo sapiens | RPMI-8226 | GI50 | 19498.45 | nM | None |
| Homo sapiens | SF-268 | GI50 | 34833.73 | nM | None |
| Homo sapiens | SF-295 | GI50 | 22908.68 | nM | None |
| Homo sapiens | SF-539 | GI50 | 17179.08 | nM | None |
| Homo sapiens | SK-MEL-2 | ED50 | 30.0 | ug ml-1 | 10.1021/np049577a |
| Homo sapiens | SK-MEL-2 | GI50 | 34197.94 | nM | None |
| Homo sapiens | SK-MEL-28 | GI50 | 48528.85 | nM | None |
| Homo sapiens | SK-MEL-5 | GI50 | 46665.94 | nM | None |
| Homo sapiens | SK-OV-3 | ED50 | 30.0 | ug ml-1 | 10.1021/np049577a |
| Homo sapiens | SK-OV-3 | GI50 | 30690.22 | nM | None |
| Homo sapiens | SNB-19 | GI50 | 50003.45 | nM | None |
| Homo sapiens | SR | GI50 | 9594.01 | nM | None |
| Homo sapiens | SW-620 | GI50 | 46344.69 | nM | None |
| Homo sapiens | TK-10 | GI50 | 24266.1 | nM | None |
| Homo sapiens | U-251 | GI50 | 17619.76 | nM | None |
| Homo sapiens | UACC-257 | GI50 | 34119.29 | nM | None |
| Homo sapiens | UACC-62 | GI50 | 48194.78 | nM | None |
| Homo sapiens | UO-31 | GI50 | 50003.45 | nM | None |
| Homo sapiens | XF498 | ED50 | 30.0 | ug ml-1 | 10.1021/np049577a |
| Staphylococcus aureus | Sortase A | IC50 | 19.44 | ug.mL-1 | 10.1016/j.bmcl.2005.08.021 |
| Staphylococcus aureus | Sortase A | IC50 | 47900.0 | nM | 10.1021/acs.jmedchem.1c00386 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 6.25 | ug.mL-1 | 10.1016/j.bmc.2019.07.023 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 6.25 | ug.mL-1 | 10.1016/j.ejmech.2016.09.018 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 6.25 | ug.mL-1 | 10.1021/np500755v |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 12.5 | ug.mL-1 | 10.1021/np500755v |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 60.0 | nM | 10.1016/j.ejmech.2020.112945 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 100.0 | ug.mL-1 | 10.1016/j.bmcl.2005.08.021 |
| Staphylococcus aureus (strain MRSA252) | Pyruvate kinase | IC50 | 60.0 | nM | 10.1016/j.ejmech.2016.09.018 |
| None | Unchecked | IC50 | 16.0 | nM | 10.1016/j.bmc.2019.07.023 |
| None | Unchecked | IC50 | 60.0 | nM | 10.1021/np500755v |
| None | Unchecked | IC50 | 5100.0 | nM | 10.1016/j.ejmech.2020.112945 |
| None | Unchecked | Selectivity ratio | 166.0 | None | 10.1016/j.ejmech.2016.09.018 |
| None | Unchecked | Selectivity ratio | 166.0 | None | 10.1021/np500755v |