Sugi Predict

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Water

Water

SCHEMBL8429009

O.O.O.O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)O)c1ccccc1

nearest known ligand 0.65

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 16)

geneUniProtsupporting neighboursconfidence
▸ HDAC1 known ✓ Q13547 1/20 0.54
▸ LMNA P02545 5/20 0.65
▸ HPGD P15428 1/20 0.65
▸ SMN1; SMN2 Q16637 3/20 0.53
▸ ALDH1A1 P00352 3/20 0.53
▸ TP53 P04637 1/20 0.53
▸ CTRB1 P17538 1/20 0.50
▸ NPC1 O15118 2/20 0.47
▸ RAB9A P51151 1/20 0.47
▸ HPGDS O60760 1/20 0.47
▸ SLC1A2 P43004 1/20 0.47
▸ KDM4E B2RXH2 1/20 0.45
▸ GAA P10253 1/20 0.45
▸ EPHX2 P34913 1/20 0.44
▸ CA1 P00915 2/20 0.43
▸ CA2 P00918 2/20 0.43

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
SCHEMBL4164616 0.98 LMNA (0.67) LMNAHPGDHDAC1SMN1; SMN2ALDH1A1
SCHEMBL1271236 0.98 LMNA (0.67) LMNAHPGDHDAC1SMN1; SMN2ALDH1A1
SCHEMBL27882748 0.98 LMNA (0.67) LMNAHPGDHDAC1SMN1; SMN2ALDH1A1
SCHEMBL530337 0.98 LMNA (0.67) LMNAHPGDHDAC1SMN1; SMN2ALDH1A1
SCHEMBL8108955 0.98 LMNA (0.67) LMNAHPGDHDAC1SMN1; SMN2ALDH1A1
SCHEMBL6277 0.98 LMNA (0.67) LMNAHPGDHDAC1SMN1; SMN2ALDH1A1
Hydrochloric Acid SCHEMBL28442347 0.97 LMNA (0.65) LMNAHPGDHDAC1SMN1; SMN2ALDH1A1
SCHEMBL28736344 0.87 LMNA (0.54) LMNAHPGDHDAC1SMN1; SMN2ALDH1A1
SCHEMBL28736239 0.87 SMN1; SMN2 (0.61) LMNAHPGDHDAC1SMN1; SMN2ALDH1A1
SCHEMBL28736343 0.87 LMNA (0.54) LMNAHPGDHDAC1SMN1; SMN2ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0805806-B1 METHOD FOR PREPARING 4,10-DIACETOXY-2ALFA-BENZOYLOXY-5BETA,20-EPOXY-1,7BETA-DIHYDROXY-9-OXO-TAX-11-EN-13ALFA-YL (2R,3S)-3-BENZOYLAMINO-2-HYDROXY-3-PHENYLPROPIONATE TRIHYDRATE RHONE POULENC RORER SA (FR) 1999-12-15 — — EP claimed
US-6002022-A Method for preparing 4, 10-diacetoxy-2α-benzoyloxy-5β, 20-Epoxy-1, 7β-dihydroxy-9-oxo-tax-11-en-13α-yl(2R,3S)-3-benzoylamino-2-h ydroxy-3-phenylpropionate trihydrate RHONE-POULENC RORER S.A. (FR) 1999-12-14 — — US claimed
CN-1067997-C Process for preparing phenyl propionitaxiene-13a ester trihydrate RHONE POULENC RORER SA (FR) 2001-07-04 — — CN disclosed
EP-0805806-B1 METHOD FOR PREPARING 4,10-DIACETOXY-2ALFA-BENZOYLOXY-5BETA,20-EPOXY-1,7BETA-DIHYDROXY-9-OXO-TAX-11-EN-13ALFA-YL (2R,3S)-3-BENZOYLAMINO-2-HYDROXY-3-PHENYLPROPIONATE TRIHYDRATE RHONE POULENC RORER SA (FR) 1999-12-15 — — EP disclosed
US-6002022-A Method for preparing 4, 10-diacetoxy-2α-benzoyloxy-5β, 20-Epoxy-1, 7β-dihydroxy-9-oxo-tax-11-en-13α-yl(2R,3S)-3-benzoylamino-2-h ydroxy-3-phenylpropionate trihydrate RHONE-POULENC RORER S.A. (FR) 1999-12-14 — — US disclosed
US-6002022-A Method for preparing 4, 10-diacetoxy-2α-benzoyloxy-5β, 20-Epoxy-1, 7β-dihydroxy-9-oxo-tax-11-en-13α-yl(2R,3S)-3-benzoylamino-2-h ydroxy-3-phenylpropionate trihydrate RHONE-POULENC RORER S.A. (FR) 1999-12-14 — — US disclosed
CN-1169724-A Preparation method of phenyl propionic acid taxuslene-13 a ester trihydrate RHONE POULENC RORER SA (FR) 1998-01-07 — — CN disclosed
EP-0805806-A1 METHOD FOR PREPARING 4,10-DIACETOXY-2ALFA-BENZOYLOXY-5BETA,20-EPOXY-1,7BETA-DIHYDROXY-9-OXO-TAX-11-EN-13ALFA-YL (2R,3S)-3-BENZOYLAMINO-2-HYDROXY-3-PHENYLPROPIONATE TRIHYDRATE Aventis Pharma S.A. (FR) 1997-11-12 — — EP disclosed
WO-1996022984-A9 METHOD FOR PREPARING 4,10-DIACETOXY-2α-BENZOYLOXY-5β,20-EPOXY-1,7β-DIHYDROXY-9-OXO-TAX-11-EN-13α-YL (2R,3S)-3-BENZOYLAMINO-2-HYDROXY-3-PHENYLPROPIONATE TRIHYDRATE — 1996-10-31 — — WO disclosed
WO-1996022984-A1 METHOD FOR PREPARING 4,10-DIACETOXY-2α-BENZOYLOXY-5β,20-EPOXY-1,7β-DIHYDROXY-9-OXO-TAX-11-EN-13α-YL (2R,3S)-3-BENZOYLAMINO-2-HYDROXY-3-PHENYLPROPIONATE TRIHYDRATE RHONE-POULENC RORER S.A. (FR) 1996-08-01 — — WO disclosed