SCHEMBL4539702

SCHEMBL4539702

CCCCCCCCCN[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)OC

nearest known ligand 0.59

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
MGLL Q99685 2/20 0.52
ALDH1A1 P00352 4/20 0.47
SSTR3 P32745 1/20 0.47
ITGA4 P13612 1/20 0.44
ITGB7 P26010 1/20 0.44
HDAC3 O15379 1/20 0.43
HDAC1 Q13547 1/20 0.43
HDAC2 Q92769 1/20 0.43
CHRM2 P08172 1/20 0.43
KCNH2 Q12809 1/20 0.43
MAPT P10636 1/20 0.42

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
SCHEMBL4537797 1.00 MGLL (0.52) MGLLALDH1A1SSTR3ITGA4ITGB7
SCHEMBL6309878 0.86 ALDH1A1 (0.50) MGLLALDH1A1HDAC3HDAC1HDAC2
SCHEMBL28774119 0.85 ITGA4 (0.47) ALDH1A1ITGA4ITGB7MAPT
SCHEMBL28774120 0.85 ITGA4 (0.47) ALDH1A1ITGA4ITGB7MAPT
SCHEMBL27723176 0.85 ESR1 (0.51)
SCHEMBL28774123 0.84 ITGA4 (0.47) ALDH1A1ITGA4ITGB7MAPT
SCHEMBL28774121 0.84 ITGA4 (0.47) ALDH1A1ITGA4ITGB7MAPT
SCHEMBL28953193 0.82 POLB (0.60) ALDH1A1HDAC1
SCHEMBL28885763 0.82 POLB (0.60) ALDH1A1HDAC1
SCHEMBL25590532 0.82 POLB (0.60) ALDH1A1HDAC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090162290-A1 METHOD FOR THE SYNTHESIS OF PENTA-PENDANT ENANTIOMER-PURE CHELATORS AND PROCESS FOR THERAPEUTICALLY ACTIVE BIOCONJUGATES PREPARATION BY A COVALENT BINDING THEREOF THERAPHARM GMBH 2009-06-25 US disclosed
EP-1942949-A1 METHOD FOR THE SYNTHESIS OF PENTAPENDANT ENANTIOMER-PURE CHELATORS AND PROCESS FOR THERAPEUTICALLY ACTIVE BIO-CONJUGATES PREPARATION BY A COVALENT BINDING OF THEREOF Therapharm GmbH (CH) 2008-07-16 EP disclosed
WO-2007028639-A1 METHOD FOR THE SYNTHESIS OF PENTAPENDANT ENANTIOMER-PURE CHELATORS AND PROCESS FOR THERAPEUTICALLY ACTIVE BIO-CONJUGATES PREPARATION BY A COVALENT BINDING OF THEREOF THERAPHARM GMBH (CH) 2007-03-15 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-20090162290-A1 METHOD FOR THE SYNTHESIS OF PENTA-PENDANT ENANTIOMER-PURE CHELATORS AND PROCESS FOR THERAPEUTICALLY ACTIVE BIOCONJUGATES PREPARATION BY A COVALENT BINDING THEREOF C5, C3AR1, SPR MGLL 4807/4885ALDH1A1 733/4885SSTR3 791/4885

“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.