SCHEMBL2396107

SCHEMBL2396107

O=c1c(OP(=O)([O-])[O-])c(-c2ccccc2)oc2ccccc12.[Na+].[Na+]

nearest known ligand 0.64

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
CA12 known ✓ O43570 1/20 0.55
CA1 known ✓ P00915 1/20 0.55
CA2 known ✓ P00918 1/20 0.55
ADORA3 known ✓ P0DMS8 1/20 0.55
THRB known ✓ P10828 1/20 0.49
ABCG2 Q9UNQ0 4/20 0.64
ALDH1A1 P00352 8/20 0.57
KDM4E B2RXH2 7/20 0.57
KMT2A Q03164 5/20 0.57
MEN1 O00255 4/20 0.57
MAPT P10636 4/20 0.57
GAA P10253 2/20 0.57
LMNA P02545 2/20 0.57
HTT P42858 1/20 0.57
NPSR1 Q6W5P4 1/20 0.57
KCNA3 P22001 1/20 0.56
CYP3A4 P08684 4/20 0.55
ALOX15 P16050 2/20 0.55
MAPK1 P28482 2/20 0.55
DDR2 Q16832 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
SCHEMBL2396767 0.85 ABCG2 (0.64) ABCG2ALDH1A1KDM4EKMT2AMEN1
SCHEMBL2397536 0.83 KDM4E (0.64) ABCG2ALDH1A1KDM4EKMT2AMEN1
SCHEMBL4504207 0.81 ABCG2 (0.58) ABCG2ALDH1A1KDM4EKMT2AMEN1
Ammonia Solution, Strong SCHEMBL5685501 0.80 ABCG2 (0.57) ABCG2ALDH1A1KDM4EKMT2AMEN1
SCHEMBL2397588 0.79 ABCG2 (0.56) ABCG2ALDH1A1KDM4EKMT2AMEN1
SCHEMBL253523 0.78 ABCG2 (1.00) ABCG2ALDH1A1KDM4EKMT2AMEN1
SCHEMBL29993383 0.78 ABCG2 (1.00) ABCG2ALDH1A1KDM4EKMT2AMEN1
SCHEMBL12266094 0.76 ALDH1A1 (0.63) ABCG2ALDH1A1KDM4EKMT2AMEN1
SCHEMBL12314360 0.76 KCNA3 (0.58) ABCG2ALDH1A1KDM4EKMT2AMEN1
SCHEMBL9531458 0.76 ALDH1A1 (0.76) ABCG2ALDH1A1KDM4EKMT2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090130051-A1 Flavonoid Compounds and Uses Thereof HOWARD FLOREY INSTITUTE OF EXPERIMENTAL PHYSIOLOGY AND MEDICINE (AU) 2009-05-21 US claimed
EP-1856085-A1 FLAVONOID COMPOUNDS AND USES THEREOF Howard Florey Institute of Experimental Physiology and Medicine (AU) 2007-11-21 EP claimed
WO-2006094357-A1 FLAVONOID COMPOUNDS AND USES THEREOF HOWARD FLOREY INSTITUTE OF EXPERIMENTAL PHYSIOLOGY AND MEDICINE (AU) 2006-09-14 WO claimed
EP-1856085-B1 FLAVONOID COMPOUNDS AND USES THEREOF HOWARD FLOREY INST PTY LTD (AU) 2015-07-08 EP disclosed
US-8017649-B2 Flavonoid compounds and uses thereof HOWARD FLOREY INSTITUTE OF EXPERIMENTAL PHYSIOLOGY AND MEDICINE (AU) 2011-09-13 US disclosed
US-20090130051-A1 Flavonoid Compounds and Uses Thereof HOWARD FLOREY INSTITUTE OF EXPERIMENTAL PHYSIOLOGY AND MEDICINE (AU) 2009-05-21 US disclosed
EP-1856085-A1 FLAVONOID COMPOUNDS AND USES THEREOF Howard Florey Institute of Experimental Physiology and Medicine (AU) 2007-11-21 EP disclosed
WO-2006094357-A1 FLAVONOID COMPOUNDS AND USES THEREOF HOWARD FLOREY INSTITUTE OF EXPERIMENTAL PHYSIOLOGY AND MEDICINE (AU) 2006-09-14 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20090130051-A1 Flavonoid Compounds and Uses Thereof CAT, NQO1, GPX4 CA12 4755/4885CA1 4708/4885CA2 3372/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.