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 | |
|---|---|---|---|---|
| ▸ | CA2 known ✓ | P00918 | 5/20 | 0.44 |
| ▸ | CA1 known ✓ | P00915 | 3/20 | 0.38 |
| ▸ | CA12 known ✓ | O43570 | 1/20 | 0.36 |
| ▸ | CA4 known ✓ | P22748 | 1/20 | 0.36 |
| ▸ | KMT2A | Q03164 | 4/20 | 0.49 |
| ▸ | CA9 | Q16790 | 4/20 | 0.44 |
| ▸ | IDO1 | P14902 | 2/20 | 0.44 |
| ▸ | AGXT | P21549 | 2/20 | 0.44 |
| ▸ | MEN1 | O00255 | 3/20 | 0.40 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.39 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.39 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.39 |
| ▸ | GAA | P10253 | 1/20 | 0.38 |
| ▸ | ALOX12 | P18054 | 1/20 | 0.37 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.37 |
| ▸ | APP | P05067 | 1/20 | 0.37 |
| ▸ | MAOB | P27338 | 1/20 | 0.37 |
| ▸ | NR4A2 | P43354 | 1/20 | 0.37 |
| ▸ | EGFR | P00533 | 1/20 | 0.37 |
| ▸ | ERBB2 | P04626 | 1/20 | 0.37 |
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 | |
|---|---|---|---|---|
| SCHEMBL9861721 | 0.96 | KMT2A (0.49) | KMT2ACA2CA9IDO1AGXT | |
| SCHEMBL29003471 | 0.85 | KMT2A (0.51) | KMT2ACA2CA9IDO1AGXT | |
| SCHEMBL9860983 | 0.81 | CA2 (0.59) | KMT2ACA2CA9AGXTMEN1 | |
| SCHEMBL9861431 | 0.81 | CA2 (0.46) | KMT2ACA2CA9IDO1AGXT | |
| SCHEMBL2932534 | 0.81 | CA2 (0.57) | KMT2ACA2CA9IDO1AGXT | |
| SCHEMBL9861698 | 0.79 | IDO1 (0.47) | KMT2ACA2CA9IDO1AGXT | |
| SCHEMBL6213294 | 0.78 | CA2 (0.52) | KMT2ACA2CA9IDO1AGXT | |
| SCHEMBL9860942 | 0.78 | CA2 (0.46) | KMT2ACA2CA9IDO1AGXT | |
| SCHEMBL9861066 | 0.77 | IDO1 (0.54) | CA2CA9IDO1ALDH1A1CA1 | |
| SCHEMBL17157444 | 0.77 | TDP1 (0.42) | KMT2ACA2CA9ALDH1A1CA1 |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0969840-A4 | THROMBIN INHIBITORS | MERCK & CO INC (US) | 2001-02-28 | — | — | EP | disclosed |
| EP-0969840-A1 | THROMBIN INHIBITORS | Merck & Co., Inc. (US) | 2000-01-12 | — | — | EP | disclosed |
| US-5932606-A | Pyrazinone, pyridinone, piperidine and pyrrolidine thrombin inhibitors | MERCK & CO., INC. (US) | 1999-08-03 | — | — | US | disclosed |
| WO-1998042342-A1 | THROMBIN INHIBITORS | MERCK & CO., INC. (US) | 1998-10-01 | — | — | WO | disclosed |
| EP-0150168-B1 | USE OF METAL SALTS OF THIOSULPHURIC -S-ESTERS AS RUBBER/METAL BONDING PROMOTERS | MONSANTO EUROPE S.A./N.V. (BE) | 1991-05-08 | — | — | EP | disclosed |
| EP-0150168-A2 | Use of metal salts of thiosulphuric -S-esters as rubber/metal bonding promoters | MONSANTO EUROPE S.A./N.V. (BE) | 1985-07-31 | — | — | EP | disclosed |