Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
The experimentally established mechanism targets of Water. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 18)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MMP1 known ✓ | P03956 | 1/20 | 0.46 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.39 |
| ▸ | ALDH1A1 | P00352 | 7/20 | 0.55 |
| ▸ | HPGD | P15428 | 3/20 | 0.46 |
| ▸ | MMP2 | P08253 | 1/20 | 0.46 |
| ▸ | MMP3 | P08254 | 1/20 | 0.46 |
| ▸ | MMP9 | P14780 | 1/20 | 0.46 |
| ▸ | CA2 | P00918 | 2/20 | 0.44 |
| ▸ | CHKA | P35790 | 1/20 | 0.44 |
| ▸ | ATM | Q13315 | 1/20 | 0.42 |
| ▸ | HTT | P42858 | 2/20 | 0.41 |
| ▸ | POLB | P06746 | 1/20 | 0.39 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.39 |
| ▸ | F2 | P00734 | 1/20 | 0.39 |
| ▸ | CA12 | O43570 | 1/20 | 0.39 |
| ▸ | CA1 | P00915 | 1/20 | 0.39 |
| ▸ | CA9 | Q16790 | 1/20 | 0.39 |
| ▸ | USP2 | O75604 | 1/20 | 0.39 |
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 | |
|---|---|---|---|---|
| Water SCHEMBL27269146 | 1.00 | ALDH1A1 (0.55) | ALDH1A1HPGDMMP1MMP2MMP3 | |
| SCHEMBL1151783 | 0.97 | ALDH1A1 (0.58) | ALDH1A1HPGDMMP1MMP2MMP3 | |
| SCHEMBL21291787 | 0.97 | ALDH1A1 (0.58) | ALDH1A1HPGDMMP1MMP2MMP3 | |
| SCHEMBL64790 | 0.97 | — | — | |
| SCHEMBL6704420 | 0.97 | ALDH1A1 (0.58) | ALDH1A1HPGDMMP1MMP2MMP3 | |
| SCHEMBL9537676 | 0.97 | ALDH1A1 (0.58) | ALDH1A1HPGDMMP1MMP2MMP3 | |
| SCHEMBL28192323 | 0.94 | ALDH1A1 (0.55) | ALDH1A1HPGDMMP1MMP2MMP3 | |
| Hydrochloric Acid SCHEMBL1477069 | 0.94 | ALDH1A1 (0.55) | ALDH1A1HPGDMMP1MMP2MMP3 | |
| SCHEMBL30523266 | 0.94 | ALDH1A1 (0.55) | ALDH1A1HPGDMMP1MMP2MMP3 | |
| SCHEMBL28304091 | 0.94 | ALDH1A1 (0.55) | ALDH1A1HPGDMMP1MMP2MMP3 |
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 13 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-100398104-C | Drugs comprising combination of antithrombotic agent with pyrazolone derivative | MITSUBISHI PHARMA CORP (JP) | 2008-07-02 | — | — | CN | claimed |
| JP-6292718-A | — | — | None | — | — | JP | disclosed |
| JP-6292717-A | — | — | None | — | — | JP | disclosed |
| CN-106699638-B | Preparation method of argatroban intermediate | 天津药物研究院药业有限责任公司 | 2019-06-25 | — | — | CN | disclosed |
| CN-109912570-A | A kind of preparation method of argatroban intermediate amidate | 天津药物研究院药业有限责任公司 | 2019-06-21 | — | — | CN | disclosed |
| CN-104098647-B | Argatroban analog and preparation method thereof and medical usage | 安徽省逸欣铭医药科技有限公司 | 2017-12-08 | — | — | CN | disclosed |
| CN-107162957-A | The preparation method of the piperidine ethyl formate of 4 methyl of argatroban intermediate carboxylate 2 | 天津市亨必达化学合成物有限公司 | 2017-09-15 | — | — | CN | disclosed |
| CN-106699638-A | Preparation method of argatroban intermediate | 天津药物研究院药业有限责任公司 | 2017-05-24 | — | — | CN | disclosed |
| CN-102784382-A | Argatroban pharmaceutical composition, and preparation method and application thereof | JIANGSU AOSAIKANG PHARM CO LTD | 2012-11-21 | — | — | CN | disclosed |
| CN-101348463-B | Synthetic method of argatroban and intermediate thereof | TIANJIN TAIPU PHARMACEUTICAL SCI & TECH DEV CO LTD | 2010-06-02 | — | — | CN | disclosed |
| CN-101348463-A | Synthetic method of argatroban and intermediate thereof | TIANJIN TAIPU PHARMACEUTICAL S (CN) | 2009-01-21 | — | — | CN | disclosed |
| JP-H06292717-A | ANTI-THROMBOGENIC CATHETER | TERUMO CORP | 1994-10-21 | — | — | JP | disclosed |
| JP-H06292718-A | ANTI-THROMBOGENIC CATHETER | TERUMO CORP | 1994-10-21 | — | — | JP | disclosed |