SCHEMBL3886757

SCHEMBL3886757

O=C([O-])CCCc1c[nH]c2ccccc12.[Na+]

nearest known ligand 0.73

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 18)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 4/20 0.64
MEN1 O00255 3/20 0.64
ALDH1A1 P00352 6/20 0.63
SMN1; SMN2 Q16637 3/20 0.63
CYP1A2 P05177 2/20 0.63
CYP2D6 P10635 2/20 0.63
CYP2C19 P33261 2/20 0.63
CYP3A4 P08684 1/20 0.63
CYP2C9 P11712 1/20 0.63
KDM4E B2RXH2 2/20 0.61
L3MBTL1 Q9Y468 1/20 0.61
MAPT P10636 5/20 0.57
NPC1 O15118 1/20 0.57
GAA P10253 1/20 0.57
HPGD P15428 3/20 0.55
RECQL P46063 1/20 0.55
LMNA P02545 1/20 0.55
MAPK1 P28482 1/20 0.55

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
SCHEMBL29596613 1.00 KMT2A (0.64) KMT2AMEN1ALDH1A1SMN1; SMN2CYP1A2
Potassium Ion SCHEMBL584105 0.97 KMT2A (0.64) KMT2AMEN1ALDH1A1SMN1; SMN2CYP1A2
SCHEMBL29272547 0.97 KMT2A (0.64) KMT2AMEN1ALDH1A1SMN1; SMN2CYP1A2
Lithium Ion SCHEMBL3886259 0.97 KMT2A (0.64) KMT2AMEN1ALDH1A1SMN1; SMN2CYP1A2
SCHEMBL29272529 0.97 KMT2A (0.64) KMT2AMEN1ALDH1A1SMN1; SMN2CYP1A2
Potassium Ion SCHEMBL29437204 0.97 KMT2A (0.64) KMT2AMEN1ALDH1A1SMN1; SMN2CYP1A2
Zinc Ion SCHEMBL29272700 0.97 KMT2A (0.64) KMT2AMEN1ALDH1A1SMN1; SMN2CYP1A2
Indolylpropionic Acid SCHEMBL2115658 0.88 MAPT (0.64) KMT2AMEN1ALDH1A1SMN1; SMN2CYP1A2
SCHEMBL5696565 0.87 AHR (0.56) KMT2AMEN1ALDH1A1SMN1; SMN2CYP1A2
SCHEMBL4092371 0.84 ALDH1A1 (0.75) KMT2AMEN1ALDH1A1SMN1; SMN2CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-114503917-A Method for promoting tissue culture rooting of plukenetia volubilis linneo 玉林师范学院 2022-05-17 CN claimed
CN-114503917-A Method for promoting tissue culture rooting of plukenetia volubilis linneo 玉林师范学院 2022-05-17 CN disclosed
CN-106518269-A Plant root and stem growth promotion accessory ingredient 易大军 2017-03-22 CN disclosed
CN-103828810-A Cotton root regrowth-type growth promoter and preparation method thereof HENAN INST SCIENCE & TECH 2014-06-04 CN disclosed
US-7572303-B2 A symmetrical dialkyl carbonate, a metal, borong, silicon, or group 7 compound, a hydrogen or hydrocarbon-based fuel, an oxidizer, and a metallic cocatalyst; minimized hydrolysis; improved combustion and storage stability OCTANE INTERNATIONAL, LTD. (US) 2009-08-11 US disclosed
US-20050044778-A1 Fuel compositions employing catalyst combustion structure OCTANE INTERNATIONAL, LTD. 2005-03-03 US disclosed
US-20040237384-A1 Fuel compositions exhibiting improved fuel stability OCTANE INTERNATIONAL, LTD. 2004-12-02 US disclosed