SCHEMBL3512045

SCHEMBL3512045

NCCCCC1CNCCNCCNCCN1

nearest known ligand 0.45

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 3/20 0.45
SIGMAR1 Q99720 1/20 0.32
LTA4H P09960 1/20 0.30

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
SCHEMBL15895072 1.00 CXCR4 (0.45) CXCR4SIGMAR1LTA4H
SCHEMBL6224053 0.92 CXCR4 (0.44) CXCR4LTA4H
SCHEMBL21342393 0.85 CXCR4 (0.41) CXCR4LTA4H
Pyridine SCHEMBL28327399 0.84 CXCR4 (0.39) CXCR4LTA4H
SCHEMBL2916327 0.83
SCHEMBL17344117 0.80 CXCR4 (0.45) CXCR4
SCHEMBL27869476 0.79 SIGMAR1 (0.34) CXCR4SIGMAR1
SCHEMBL27869477 0.79 SIGMAR1 (0.34) CXCR4SIGMAR1
SCHEMBL179203 0.79 APEX1 (0.34) CXCR4
SCHEMBL9187514 0.78 CXCR4 (0.44) CXCR4

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
EP-2403530-B1 ENGINEERED PROTEINS WITH HIGH AFFINITY FOR DOTA CHELATES MASSACHUSETTS INST TECHNOLOGY (US) 2016-05-11 EP disclosed
US-8648176-B2 Engineered proteins with high affinity for DOTA chelates MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2014-02-11 US disclosed
US-20100254987-A1 ENGINEERED PROTEINS WITH HIGH AFFINITY FOR DOTA CHELATES MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2010-10-07 US 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-20100254987-A1 ENGINEERED PROTEINS WITH HIGH AFFINITY FOR DOTA CHELATES TFRC, STAMBP, MAX CXCR4 1498/4885SIGMAR1 3517/4885LTA4H 4034/4885

“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.