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 7)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | SLC6A2 known ✓ | P23975 | 11/20 | 0.54 |
| ▸ | SLC6A4 known ✓ | P31645 | 11/20 | 0.54 |
| ▸ | SLC6A3 known ✓ | Q01959 | 4/20 | 0.36 |
| ▸ | HTR2C known ✓ | P28335 | 2/20 | 0.35 |
| ▸ | MCHR1 | Q99705 | 1/20 | 0.36 |
| ▸ | PPARG | P37231 | 1/20 | 0.34 |
| ▸ | PPARA | Q07869 | 1/20 | 0.34 |
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 SCHEMBL1279369 | 1.00 | SLC6A2 (0.54) | SLC6A2SLC6A4SLC6A3MCHR1HTR2C | |
| SCHEMBL1279873 | 0.99 | SLC6A2 (0.55) | SLC6A2SLC6A4SLC6A3MCHR1HTR2C | |
| SCHEMBL1279188 | 0.99 | SLC6A2 (0.55) | SLC6A2SLC6A4SLC6A3MCHR1HTR2C | |
| SCHEMBL1278998 | 0.99 | SLC6A2 (0.55) | SLC6A2SLC6A4SLC6A3MCHR1HTR2C | |
| SCHEMBL1279001 | 0.99 | SLC6A2 (0.55) | SLC6A2SLC6A4SLC6A3MCHR1HTR2C | |
| SCHEMBL1279877 | 0.99 | SLC6A2 (0.55) | SLC6A2SLC6A4SLC6A3MCHR1HTR2C | |
| SCHEMBL1279926 | 0.99 | SLC6A2 (0.55) | SLC6A2SLC6A4SLC6A3MCHR1HTR2C | |
| SCHEMBL14813689 | 0.99 | SLC6A2 (0.55) | SLC6A2SLC6A4SLC6A3MCHR1HTR2C | |
| SCHEMBL1279442 | 0.89 | SLC6A4 (0.54) | SLC6A2SLC6A4SLC6A3MCHR1HTR2C | |
| SCHEMBL1279438 | 0.89 | SLC6A4 (0.54) | SLC6A2SLC6A4SLC6A3MCHR1HTR2C |
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 12 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20150141483-A1 | CRYSTALLINE FORMS OF A 3-[2-METHANESULFONYL-1-(4-TRIFLUOROMETHYL-PHENOXY)ETHYL]PYRROLIDINE COMPOUND | THERAVANCE BIOPHARMA R&D IP, LLC (US) | 2015-05-21 | — | — | US | disclosed |
| US-9000191-B2 | Serotonin reuptake inhibitors | THERAVANCE BIOPHARMA R&D IP, LLC (US) | 2015-04-07 | — | — | US | disclosed |
| US-8969403-B2 | Crystalline forms of a 3-[2-methanesulfonyl-1-(4-trifluoromethyl-phenoxy)ethyl]pyrrolidine compound | THERAVANCE BIOPHARMA R&D IP, LLC (US) | 2015-03-03 | — | — | US | disclosed |
| EP-2627630-B1 | SEROTONIN REUPTAKE INHIBITORS | THERAVANCE BIOPHARMA R & D IP LLC (US) | 2014-12-31 | — | — | EP | disclosed |
| US-20140243536-A1 | SEROTONIN REUPTAKE INHIBITORS | THERAVANCE, INC. (US) | 2014-08-28 | — | — | US | disclosed |
| US-8729119-B2 | Serotonin reuptake inhibitors | THERAVANCE, INC. (US) | 2014-05-20 | — | — | US | disclosed |
| US-20140121385-A1 | CRYSTALLINE FORMS OF A 3-[2-METHANESULFONYL-1-(4-TRIFLUOROMETHYL-PHENOXY)ETHYL]PYRROLIDINE COMPOUND | THERAVANCE, INC. (US) | 2014-05-01 | — | — | US | disclosed |
| US-8658691-B2 | Crystalline forms of a 3-[2-methanesulfonyl-1-(4-trifluoromethyl-phenoxy)ethyl]pyrrolidine compound | THERAVANCE, INC. (US) | 2014-02-25 | — | — | US | disclosed |
| US-20130253013-A1 | SEROTONIN REUPTAKE INHIBITORS | THERAVANCE, INC. (US) | 2013-09-26 | — | — | US | disclosed |
| US-8471040-B2 | Serotonin reuptake inhibitors | THERAVANCE, INC. (US) | 2013-06-25 | — | — | US | disclosed |
| US-20130085172-A1 | CRYSTALLINE FORMS OF A 3-[2-METHANESULFONYL-1-(4-TRIFLUOROMETHYL-PHENOXY)ETHYL]PYRROLIDINE COMPOUND | THERAVANCE BIOPHARMA R&D IP, LLC | 2013-04-04 | — | — | US | disclosed |
| US-20120088799-A1 | SEROTONIN REUPTAKE INHIBITORS | THERAVANCE, INC. (US) | 2012-04-12 | — | — | US | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (6 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20150141483-A1 | CRYSTALLINE FORMS OF A 3-[2-METHANESULFONYL-1-(4-TRIFLUOROMETHYL-PHENOXY)ETHYL]PYRROLIDINE COMPOUND | PKD1, PKD2, PYCR1 | SLC6A2 2359/4885SLC6A4 1239/4885SLC6A3 1237/4885 |
| US-20140121385-A1 | CRYSTALLINE FORMS OF A 3-[2-METHANESULFONYL-1-(4-TRIFLUOROMETHYL-PHENOXY)ETHYL]PYRROLIDINE COMPOUND | PKD1, PKD2, PYCR1 | SLC6A2 2359/4885SLC6A4 1239/4885SLC6A3 1237/4885 |
| US-20130253013-A1 | SEROTONIN REUPTAKE INHIBITORS | SLC6A4, SLC6A2, TPH1 | SLC6A2 2/4885SLC6A4 1/4885SLC6A3 6/4885 |
| US-20120088799-A1 | SEROTONIN REUPTAKE INHIBITORS | SLC6A4, SLC6A2, TPH1 | SLC6A2 2/4885SLC6A4 1/4885SLC6A3 6/4885 |
| US-20140243536-A1 | SEROTONIN REUPTAKE INHIBITORS | SLC6A4, SLC6A2, TPH1 | SLC6A2 2/4885SLC6A4 1/4885SLC6A3 6/4885 |
| US-20130085172-A1 | CRYSTALLINE FORMS OF A 3-[2-METHANESULFONYL-1-(4-TRIFLUOROMETHYL-PHENOXY)ETHYL]PYRROLIDINE COMPOUND | PKD1, PKD2, PYCR1 | SLC6A2 2359/4885SLC6A4 1239/4885SLC6A3 1237/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.