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 | |
|---|---|---|---|---|
| ▸ | PTGS2 known ✓ | P35354 | 17/20 | 0.75 |
| ▸ | PTGS1 known ✓ | P23219 | 8/20 | 0.75 |
| ▸ | CA12 known ✓ | O43570 | 1/20 | 0.75 |
| ▸ | CA1 known ✓ | P00915 | 1/20 | 0.75 |
| ▸ | CA2 known ✓ | P00918 | 1/20 | 0.75 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.75 |
| ▸ | CA4 known ✓ | P22748 | 1/20 | 0.75 |
| ▸ | PDE4A known ✓ | P27815 | 1/20 | 0.75 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.75 |
| ▸ | MT-CO2 | P00403 | 3/20 | 0.75 |
| ▸ | LMNA | P02545 | 1/20 | 0.75 |
| ▸ | CA3 | P07451 | 1/20 | 0.75 |
| ▸ | ADRB2 | P07550 | 1/20 | 0.75 |
| ▸ | ADRB1 | P08588 | 1/20 | 0.75 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.75 |
| ▸ | CHRM1 | P11229 | 1/20 | 0.75 |
| ▸ | ADRA2B | P18089 | 1/20 | 0.75 |
| ▸ | CA6 | P23280 | 1/20 | 0.75 |
| ▸ | SLC6A2 | P23975 | 1/20 | 0.75 |
| ▸ | CA5A | P35218 | 1/20 | 0.75 |
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 | |
|---|---|---|---|---|
| Sulfuric Acid SCHEMBL6263326 | 0.91 | PTGS2 (0.77) | PTGS2PTGS1MT-CO2CA12CA1 | |
| SCHEMBL28961699 | 0.88 | PTGS2 (0.79) | PTGS2PTGS1MT-CO2CA12CA1 | |
| SCHEMBL14267653 | 0.87 | PTGS2 (0.77) | PTGS2PTGS1MT-CO2CA12CA1 | |
| SCHEMBL5422595 | 0.87 | PTGS2 (0.77) | PTGS2PTGS1MT-CO2CA12CA1 | |
| SCHEMBL5703656 | 0.87 | PTGS2 (0.77) | PTGS2PTGS1MT-CO2CA12CA1 | |
| SCHEMBL6168344 | 0.86 | PTGS2 (1.00) | PTGS2PTGS1MT-CO2CA12CA1 | |
| Valdecoxib SCHEMBL3853130 | 0.86 | PTGS2 (1.00) | PTGS2PTGS1MT-CO2CA12CA1 | |
| Valdecoxib SCHEMBL3356 | 0.86 | PTGS2 (1.00) | PTGS2PTGS1MT-CO2CA12CA1 | |
| SCHEMBL6013897 | 0.86 | PTGS2 (0.76) | PTGS2PTGS1MT-CO2CA12CA1 | |
| Valdecoxib SCHEMBL6601157 | 0.84 | PTGS2 (0.97) | PTGS2PTGS1MT-CO2CA12CA1 |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2005085218-A1 | A NOVEL PROCESS FOR PREPARING VALDECOXIB | THAKASHINAMOORTHY CHANDIRAN (IN) | 2005-09-15 | — | — | WO | claimed |
| WO-2005085218-A1 | A NOVEL PROCESS FOR PREPARING VALDECOXIB | THAKASHINAMOORTHY CHANDIRAN (IN) | 2005-09-15 | — | — | WO | disclosed |