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Water

Water

SCHEMBL10955730

CSCC[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccc(C(C)(C)C)cc1.CSCC[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccc(C(C)(C)C)cc1.O

nearest known ligand 0.37

Full drug profile on Sugi Atlas →

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 11)

geneUniProtsupporting neighboursconfidence
▸ OPRD1 known ✓ P41143 7/20 0.37
▸ OPRM1 known ✓ P35372 6/20 0.37
▸ OPRK1 known ✓ P41145 1/20 0.37
▸ KLK5 Q9Y337 1/20 0.35
▸ KMT2A Q03164 1/20 0.34
▸ CCKBR P32239 4/20 0.34
▸ CCKAR P32238 3/20 0.34
▸ FNTA P49354 2/20 0.33
▸ FNTB P49356 2/20 0.33
▸ PGGT1B P53609 2/20 0.33
▸ CTSS P25774 1/20 0.33

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.

Compoundsimilaritytop predictedshared targets
Hydrochloric Acid SCHEMBL10958492 0.84 OPRD1 (0.44) OPRD1OPRM1OPRK1KMT2ACCKBR
SCHEMBL10951935 0.84 OPRD1 (0.46) OPRD1OPRM1OPRK1KMT2ACCKBR
Water SCHEMBL10955223 0.80 KLK5 (0.51) KLK5CCKBRCCKARCTSS
Hydrochloric Acid SCHEMBL10958459 0.79 MMP2 (0.46) OPRD1OPRM1OPRK1KMT2AFNTA
Hydrochloric Acid SCHEMBL10951915 0.79 MMP2 (0.46) OPRD1OPRM1OPRK1KMT2AFNTA
SCHEMBL10949217 0.78 OPRD1 (0.49) OPRD1OPRM1OPRK1KMT2ACCKBR
SCHEMBL10953949 0.78 OPRD1 (0.49) OPRD1OPRM1OPRK1KMT2ACCKBR
SCHEMBL10952860 0.78 REN (0.51) KLK5CCKBRCCKARCTSS
Hydrochloric Acid SCHEMBL10955830 0.77 OPRD1 (0.48) OPRD1OPRM1OPRK1KMT2ACCKBR
Hydrochloric Acid SCHEMBL10951833 0.77 OPRD1 (0.48) OPRD1OPRM1OPRK1KMT2ACCKBR

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4510085-A Antihypertensive tetrapeptide amides G.D. SEARLE & CO. (US) 1985-04-09 — — US disclosed
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