SCHEMBL13808

SCHEMBL13808

NCCCNCc1ccc(-n2cc3cc(CCC4CCCCC4)[nH]c3nc2=O)cc1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 1/20 0.37
GPR84 Q9NQS5 1/20 0.33
CXCR4 P61073 5/20 0.33
CXCL12 P48061 1/20 0.33
MC4R P32245 1/20 0.32
MC5R P33032 1/20 0.32
MC3R P41968 1/20 0.32
DAO P14920 2/20 0.32
TLR8 Q9NR97 1/20 0.32
TLR7 Q9NYK1 1/20 0.32
ROCK2 O75116 1/20 0.31
METTL3 Q86U44 1/20 0.31
DDR1 Q08345 2/20 0.31
MAPK11 Q15759 2/20 0.31
MAPK14 Q16539 2/20 0.31
DDR2 Q16832 2/20 0.31
MAP3K20 Q9NYL2 2/20 0.31
MAP3K2 Q9Y2U5 2/20 0.31
TNF P01375 1/20 0.31
KIT P10721 1/20 0.31

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
SCHEMBL14111 0.91 CXCR4 (0.34) SIGMAR1CXCR4CXCL12MC4RMC5R
SCHEMBL13822 0.87 MC4R (0.38) MC4RMC5RMC3RTLR7HDAC3
SCHEMBL13738 0.83 CXCR4 (0.36) CXCR4CXCL12MC4RMC5RMC3R
SCHEMBL12075768 0.82 MC4R (0.38) MC4RMC5RMC3RTLR7HDAC3
SCHEMBL12075420 0.82 MC4R (0.38) MC4RMC5RMC3RTLR7HDAC3
SCHEMBL14529 0.82 ROCK2 (0.35) CXCR4CXCL12ROCK2HDAC3HDAC4
SCHEMBL14265 0.82 ROCK2 (0.35) CXCR4CXCL12ROCK2HDAC3HDAC4
SCHEMBL12061703 0.82 ROCK2 (0.34) ROCK2
SCHEMBL14451 0.80 MC4R (0.36) MC4RMC5RMC3RTLR7HDAC6
SCHEMBL12061576 0.80 MC4R (0.40) MC4RMC5RMC3RBCHEHDAC3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160031893-A1 ANTIMICROBIAL COMPOUNDS AND METHODS OF MAKING AND USING THE SAME BioVersys AG (CH) 2016-02-04 US disclosed
US-9193731-B2 Antimicrobial compounds and methods of making and using the same MELINTA THERAPEUTICS, INC. (US) 2015-11-24 US disclosed
US-9193731-B2 Antimicrobial compounds and methods of making and using the same MELINTA THERAPEUTICS, INC. (US) 2015-11-24 US disclosed
US-20120220566-A1 Antimicrobial Compounds and Methods of Making and Using the Same RIB-X PHARMACEUTICALS, INC. (US) 2012-08-30 US disclosed
US-20120220566-A1 Antimicrobial Compounds and Methods of Making and Using the Same RIB-X PHARMACEUTICALS, INC. (US) 2012-08-30 US disclosed
WO-2011047319-A2 ANTIMICROBIAL COMPOUNDS AND METHODS OF MAKING AND USING THE SAME RIB-X PHARMACEUTICALS, INC. (US) 2011-04-21 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 (2 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-20120220566-A1 Antimicrobial Compounds and Methods of Making and Using the Same MPO, LPO, CAT SIGMAR1 3381/4885GPR84 4716/4885CXCR4 2740/4885
US-20160031893-A1 ANTIMICROBIAL COMPOUNDS AND METHODS OF MAKING AND USING THE SAME MPO, LPO, CAT SIGMAR1 3381/4885GPR84 4716/4885CXCR4 2740/4885

“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.