SCHEMBL13939

SCHEMBL13939

N=C(N)NCCCNCc1ccc(-n2cc3cc(-c4cccc(OCCCN5CCNCC5)c4)[nH]c3nc2=O)cc1

nearest known ligand 0.36

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 12/20 0.36
ITGA2B P08514 12/20 0.36
ROCK2 O75116 1/20 0.36
ROCK1 Q13464 1/20 0.36
EPHX2 P34913 2/20 0.35
VSIR Q9H7M9 3/20 0.35
AVPR1B P47901 1/20 0.35
ULK1 O75385 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
SCHEMBL12062128 0.90 SRC (0.38) VSIR
SCHEMBL14469 0.89 CHRM3 (0.34) VSIRULK1
SCHEMBL13966 0.89 SRC (0.38) VSIR
SCHEMBL20082539 0.88 SRC (0.34)
SCHEMBL14300 0.88 EGFR (0.34) ITGB3ITGA2B
SCHEMBL17277137 0.88 TLR7 (0.36)
SCHEMBL14369 0.88 CHRM3 (0.39)
SCHEMBL14477 0.88 SRC (0.35) AVPR1B
SCHEMBL13958 0.87 EGFR (0.39) ITGB3ITGA2BEPHX2VSIR
SCHEMBL12062172 0.86 ABL1 (0.35)

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 ITGB3 2904/4885ITGA2B 4030/4885ROCK2 3307/4885
US-20160031893-A1 ANTIMICROBIAL COMPOUNDS AND METHODS OF MAKING AND USING THE SAME MPO, LPO, CAT ITGB3 2904/4885ITGA2B 4030/4885ROCK2 3307/4885

“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.