Known targets — ChEMBL curated mechanism
ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | GABRA1 known ✓ | P14867 | 1/20 | 0.50 |
| ▸ | GABRA2 known ✓ | P47869 | 1/20 | 0.50 |
| ▸ | GABRB2 known ✓ | P47870 | 1/20 | 0.50 |
| ▸ | FDPS known ✓ | P14324 | 4/20 | 0.42 |
| ▸ | CA12 known ✓ | O43570 | 6/20 | 0.42 |
| ▸ | CA1 known ✓ | P00915 | 6/20 | 0.42 |
| ▸ | CA2 known ✓ | P00918 | 6/20 | 0.42 |
| ▸ | PTGS1 known ✓ | P23219 | 1/20 | 0.38 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.50 |
| ▸ | SMN1; SMN2 | Q16637 | 3/20 | 0.50 |
| ▸ | HIF1A | Q16665 | 3/20 | 0.50 |
| ▸ | LMNA | P02545 | 2/20 | 0.50 |
| ▸ | MAPT | P10636 | 2/20 | 0.50 |
| ▸ | NFKB1 | P19838 | 2/20 | 0.50 |
| ▸ | THPO | P40225 | 2/20 | 0.50 |
| ▸ | PMP22 | Q01453 | 2/20 | 0.50 |
| ▸ | GMNN | O75496 | 1/20 | 0.50 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.50 |
| ▸ | TSHR | P16473 | 1/20 | 0.50 |
| ▸ | SLCO1B3 | Q9NPD5 | 1/20 | 0.50 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| SCHEMBL5845234 | 0.86 | ALDH1A1 (0.56) | ALDH1A1SMN1; SMN2HIF1ALMNAMAPT | |
| SCHEMBL8983249 | 0.86 | CA12 (0.56) | ALDH1A1SMN1; SMN2HIF1ALMNAMAPT | |
| SCHEMBL8819356 | 0.85 | ALDH1A1 (0.55) | ALDH1A1SMN1; SMN2HIF1ALMNAMAPT | |
| SCHEMBL9013115 | 0.76 | GMNN (0.43) | ALDH1A1SMN1; SMN2HIF1ALMNAMAPT | |
| Chlorambucil SCHEMBL3239209 | 0.73 | ALDH1A1 (0.73) | ALDH1A1SMN1; SMN2HIF1ALMNAMAPT | |
| SCHEMBL9297863 | 0.73 | HDAC6 (0.59) | ALDH1A1SMN1; SMN2HIF1ALMNAMAPT | |
| SCHEMBL8983259 | 0.72 | HIF1A (0.52) | ALDH1A1SMN1; SMN2HIF1ALMNAMAPT | |
| SCHEMBL9123170 | 0.71 | GMNN (0.51) | ALDH1A1SMN1; SMN2HIF1ALMNAMAPT | |
| SCHEMBL8983258 | 0.71 | CA12 (0.59) | ALDH1A1SMN1; SMN2HIF1ALMNAMAPT | |
| SCHEMBL8983307 | 0.71 | CA12 (0.57) | ALDH1A1SMN1; SMN2HIF1ALMNAMAPT |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-1997049711-A1 | DERIVATIVES OF CARBOXY GEM-BISPHOSPHONATES WITH ANTITUMOR ACTIVITY, A PROCESS FOR PREPARING THEM AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM | BOEHRINGER MANNHEIM ITALIA S.P.A. (IT) | 1997-12-31 | — | — | WO | disclosed |