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 12)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | S1PR1 | P21453 | 11/20 | 0.82 |
| ▸ | S1PR3 | Q99500 | 9/20 | 0.82 |
| ▸ | S1PR4 | O95977 | 7/20 | 0.82 |
| ▸ | TNNC1 | P63316 | 6/20 | 0.82 |
| ▸ | S1PR5 | Q9H228 | 5/20 | 0.82 |
| ▸ | SGPL1 | O95470 | 1/20 | 0.82 |
| ▸ | GPR183 | P32249 | 1/20 | 0.82 |
| ▸ | CERS2 | Q96G23 | 1/20 | 0.82 |
| ▸ | SPHK2 | Q9NRA0 | 3/20 | 0.70 |
| ▸ | SPHK1 | Q9NYA1 | 1/20 | 0.70 |
| ▸ | S1PR2 | O95136 | 5/20 | 0.69 |
| ▸ | ENPP2 | Q13822 | 1/20 | 0.67 |
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 | |
|---|---|---|---|---|
| SCHEMBL7620859 | 0.98 | S1PR1 (0.85) | S1PR1S1PR3S1PR4TNNC1S1PR5 | |
| SCHEMBL7614688 | 0.98 | S1PR1 (0.85) | S1PR1S1PR3S1PR4TNNC1S1PR5 | |
| SCHEMBL7614987 | 0.98 | S1PR1 (0.85) | S1PR1S1PR3S1PR4TNNC1S1PR5 | |
| SCHEMBL7619616 | 0.92 | S1PR1 (0.74) | S1PR1S1PR3S1PR4TNNC1S1PR5 | |
| SCHEMBL7615850 | 0.92 | S1PR1 (0.74) | S1PR1S1PR3S1PR4TNNC1S1PR5 | |
| SCHEMBL7620883 | 0.92 | S1PR1 (0.74) | S1PR1S1PR3S1PR4TNNC1S1PR5 | |
| SCHEMBL7614952 | 0.92 | S1PR1 (0.79) | S1PR1S1PR3S1PR4TNNC1S1PR5 | |
| SCHEMBL7613112 | 0.91 | S1PR1 (0.82) | S1PR1S1PR3S1PR4TNNC1S1PR5 | |
| SCHEMBL7614950 | 0.91 | S1PR1 (0.88) | S1PR1S1PR3S1PR4TNNC1S1PR5 | |
| SCHEMBL3393539 | 0.91 | S1PR1 (1.00) | S1PR1S1PR3S1PR4TNNC1S1PR5 |
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 |
|---|---|---|---|---|---|---|---|
| US-6372800-B1 | IMMUNOSUPPRESSIVE EFFECT AND IS USEFUL AS AN INHIBITOR FOR THE REJECTION REACTION OCCURRING IN ORGAN OR BONE MARROW TRANSPLANTATION, AND AS A PREVENTIVE OR REMEDY FOR ARTICULAR RHEUMATISM, ATOPIC ECZEMA (DERMATITIS), BEHCET'S DISEASE, | MITSUBISHI PHARMA CORPORATION (JP) | 2002-04-16 | — | — | US | disclosed |
| US-6187821-B1 | SUCH AS 2-AMINO-2-(3-(4-HEPTYLPHENYL)PROPYL)BUTANE-1,4-DIOL; IMMUNOSUPPRESSANT; ADMINISTERING TO TREAT OR PREVENT AUTOIMMUNE DISEASES AND ALLERGIES | WELFIDE CORPORATION (JP) | 2001-02-13 | — | — | US | disclosed |