SCHEMBL2743334

SCHEMBL2743334

O=C([O-])c1ccc(Sc2ccc(OC(F)(F)F)cc2)nc1.[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 13)

geneUniProtsupporting neighboursconfidence
BRAF known ✓ P15056 5/20 0.59
CXCR2 P25025 2/20 0.41
TLR7 Q9NYK1 1/20 0.41
TRPM8 Q7Z2W7 6/20 0.41
NPC1 O15118 2/20 0.40
RAB9A P51151 2/20 0.40
KDR P35968 4/20 0.40
CHEK2 O96017 1/20 0.40
VNN1 O95497 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.38
KIT P10721 1/20 0.38
FLT3 P36888 1/20 0.38
CCR9 P51686 1/20 0.38

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
SCHEMBL6733879 0.87 BRAF (0.61) BRAFCXCR2TLR7TRPM8NPC1
SCHEMBL2743332 0.86 BRAF (0.60) BRAFCXCR2TLR7TRPM8NPC1
SCHEMBL2743634 0.85 BRAF (0.65) BRAFCXCR2TLR7KDRVNN1
SCHEMBL25355797 0.75 BRAF (0.48) BRAFNPC1RAB9ACHEK2L3MBTL1
SCHEMBL8736565 0.75 BRAF (0.51) BRAFNPC1RAB9AL3MBTL1
SCHEMBL5969868 0.74 CA1 (0.52) TLR7NPC1RAB9A
SCHEMBL11504399 0.70 ALDH1A1 (0.66)
SCHEMBL31613439 0.70 CHRNA7 (0.44) BRAFNPC1RAB9ACHEK2L3MBTL1
SCHEMBL27182460 0.70 CHRNA7 (0.44) BRAFNPC1RAB9ACHEK2L3MBTL1
SCHEMBL26169590 0.68 CA1 (0.56) BRAFNPC1RAB9AKDRL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1868991-B1 HISTAMINE H3 RECEPTOR AGENTS, PREPARATION AND THERAPEUTIC USES LILLY CO ELI (US) 2014-07-30 EP disclosed
US-8178528-B2 Histamine H3 receptor agents, preparation and therapeutic uses ELI LILLY AND COMPANY (US) 2012-05-15 US disclosed
US-20100160406-A1 HISTAMINE H3 RECEPTOR AGENTS, PREPARATION AND THERAPEUTIC USES ELI LILLY AND COMPANY 2010-06-24 US disclosed
EP-1868991-A1 HISTAMINE H3 RECEPTOR AGENTS, PREPARATION AND THERAPEUTIC USES ELI LILLY AND COMPANY (US) 2007-12-26 EP disclosed
WO-2006107661-A1 HISTAMINE H3 RECEPTOR AGENTS, PREPARATION AND THERAPEUTIC USES ELI LILLY AND COMPANY (US) 2006-10-12 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-20100160406-A1 HISTAMINE H3 RECEPTOR AGENTS, PREPARATION AND THERAPEUTIC USES HRH3, HRH4, HCRTR1 BRAF 3912/4885CXCR2 947/4885TLR7 643/4885

“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.