SCHEMBL8553760

SCHEMBL8553760

N=C(N)c1ccc(C(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)c3ccc(OCC(=O)[O-])c(OCC(=O)[O-])c3)CC2)cc1.[Na+].[Na+]

nearest known ligand 0.59

Known targets — ChEMBL curated mechanism

ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
F10 known ✓ P00742 4/20 0.41
ITGB3 P05106 4/20 0.59
ITGA2B P08514 4/20 0.59
F2 P00734 6/20 0.44
PRSS1 P07477 5/20 0.44
PRSS2 P07478 4/20 0.44
PRSS3 P35030 4/20 0.44
ST14 Q9Y5Y6 2/20 0.44
PLG P00747 3/20 0.43
TPSAB1 Q15661 3/20 0.42
TPSD1 Q9BZJ3 2/20 0.42
TPSG1 Q9NRR2 2/20 0.42
MAPK14 Q16539 4/20 0.40
HDAC3 O15379 2/20 0.40
HDAC4 P56524 2/20 0.40
HDAC1 Q13547 2/20 0.40
HDAC7 Q8WUI4 2/20 0.40
HDAC2 Q92769 2/20 0.40
HDAC10 Q969S8 2/20 0.40
HDAC11 Q96DB2 2/20 0.40

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
SCHEMBL8554765 0.92 ITGB3 (0.71) ITGB3ITGA2BF2PRSS1PRSS2
SCHEMBL8833629 0.85 ITGB3 (0.63) ITGB3ITGA2BMAPK14HDAC3HDAC4
SCHEMBL8557659 0.82 ITGB3 (0.76) ITGB3ITGA2BF2PRSS1PRSS2
SCHEMBL8558211 0.79 ITGB3 (0.67) ITGB3ITGA2BF10HDAC3HDAC4
SCHEMBL8557508 0.77 ITGB3 (0.76) ITGB3ITGA2BMAPK14HDAC3HDAC4
SCHEMBL8559373 0.76 ITGB3 (0.74) ITGB3ITGA2BHDAC3HDAC4HDAC1
SCHEMBL8833323 0.75 ITGB3 (0.64) ITGB3ITGA2BF2F10
SCHEMBL8832689 0.74 ITGB3 (0.63) ITGB3ITGA2BF2F10
SCHEMBL8552738 0.73 ITGB3 (0.69) ITGB3ITGA2B
SCHEMBL8552720 0.72 ITGB3 (0.68) ITGB3ITGA2BF10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0641770-B1 NOVEL COMPOUND WITH PLATELET AGGREGATION INHIBITOR ACTIVITY MEIJI SEIKA CO (JP) 1998-05-13 EP disclosed
US-5594004-A CARDIOVASCULAR DISORDERS AND ANTICOAGULANTS MEIJI SEIKA KABUSHIKI KAISHA (JP) 1997-01-14 US disclosed
EP-0641770-A1 NOVEL COMPOUND WITH PLATELET AGGREGATION INHIBITOR ACTIVITY MEIJI SEIKA KABUSHIKI KAISHA (JP) 1995-03-08 EP disclosed