SCHEMBL8174946

SCHEMBL8174946

COc1ccc(Oc2c(CNc3ccccc3C(=O)[O-])sc3cc(OC)c(OC)cc23)cc1.[Na+]

nearest known ligand 0.40

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
▸ L3MBTL1 Q9Y468 2/20 0.40
▸ KMT2A Q03164 4/20 0.39
▸ MEN1 O00255 3/20 0.39
▸ NPC1 O15118 1/20 0.39
▸ SERPINE1 P05121 2/20 0.36
▸ DNMT1 P26358 1/20 0.35
▸ NUDT1 P36639 1/20 0.35
▸ MAPT P10636 3/20 0.35
▸ TP53 P04637 1/20 0.35
▸ RXFP1 Q9HBX9 1/20 0.35
▸ PDE10A Q9Y233 1/20 0.35
▸ GAA P10253 2/20 0.34
▸ ALDH1A1 P00352 2/20 0.34
▸ KCNH2 Q12809 1/20 0.34
▸ CNR2 P34972 1/20 0.34
▸ KDM4E B2RXH2 1/20 0.34
▸ LMNA P02545 1/20 0.34
▸ SMN1; SMN2 Q16637 1/20 0.34
▸ TDP1 Q9NUW8 1/20 0.34
▸ RAB9A P51151 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.

Compoundsimilaritytop predictedshared targets
SCHEMBL7431686 0.90 AKR1C3 (0.43) L3MBTL1KMT2AMEN1NPC1MAPT
SCHEMBL8174950 0.90 AKR1C3 (0.43) L3MBTL1KMT2AMEN1NPC1MAPT
SCHEMBL8175651 0.83 CA1 (0.43) L3MBTL1NPC1SERPINE1MAPTTP53
SCHEMBL8181516 0.82 PPARA (0.42) L3MBTL1NPC1SERPINE1TP53RXFP1
SCHEMBL7431734 0.82 L3MBTL1 (0.39) L3MBTL1KMT2AMEN1NPC1SERPINE1
SCHEMBL8180444 0.80 L3MBTL1 (0.44) L3MBTL1SERPINE1MAPTPDE10AGAA
SCHEMBL8168402 0.78 PTPN1 (0.41) L3MBTL1KMT2ASERPINE1ALDH1A1
SCHEMBL8168407 0.78 PTPN1 (0.41) L3MBTL1KMT2ASERPINE1ALDH1A1
SCHEMBL8168027 0.77 L3MBTL1 (0.43) L3MBTL1SERPINE1KDM4ESMN1; SMN2
SCHEMBL8174500 0.77 L3MBTL1 (0.44) L3MBTL1KMT2AMEN1MAPTALDH1A1

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-6048875-A CARDIOVASCULAR DISORDERS; REDUCING THROMBOSIS ADIR ET COMPAGNIE (FR) 2000-04-11 — — US disclosed
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