SCHEMBL408756

SCHEMBL408756

CN1CCN(CC(=O)O)CCN(CC(Cc2ccc([N+](=O)[O-])cc2)N(CC(=O)O)CC(=O)O)CC1

nearest known ligand 0.43

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KCNJ1 P48048 5/20 0.43
KCNH2 Q12809 5/20 0.43
ALDH1A1 P00352 2/20 0.41
OPRK1 P41145 1/20 0.41
KDM4E B2RXH2 1/20 0.40
NPC1 O15118 1/20 0.40
NR2F2 P24468 1/20 0.40
MAPK1 P28482 1/20 0.40
RAB9A P51151 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
MC4R P32245 1/20 0.40
KMT2A Q03164 1/20 0.40
SIGMAR1 Q99720 2/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
CCR2 P41597 1/20 0.39
SIRT6 Q8N6T7 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
SCHEMBL463667 0.95 OPRK1 (0.42) KCNJ1KCNH2ALDH1A1OPRK1KDM4E
SCHEMBL13014163 0.95 OPRK1 (0.42) KCNJ1KCNH2ALDH1A1OPRK1KDM4E
SCHEMBL18021181 0.94 SIGMAR1 (0.41) KCNJ1KCNH2ALDH1A1OPRK1MC4R
SCHEMBL18021169 0.89 SIGMAR1 (0.41) KCNJ1KCNH2OPRK1SIGMAR1CCR2
SCHEMBL18021164 0.89 SIGMAR1 (0.44) KCNJ1KCNH2ALDH1A1OPRK1KDM4E
SCHEMBL13014130 0.88 KCNJ1 (0.45) KCNJ1KCNH2ALDH1A1OPRK1KMT2A
SCHEMBL13014054 0.88 KCNJ1 (0.45) KCNJ1KCNH2ALDH1A1OPRK1KMT2A
SCHEMBL18021163 0.87 SIGMAR1 (0.50) KCNJ1KCNH2ALDH1A1OPRK1KDM4E
SCHEMBL18371468 0.86 ALPL (0.39) KDM4EKMT2A
SCHEMBL3783192 0.85 SLC6A9 (0.34) KCNJ1KCNH2ALDH1A1OPRK1KDM4E

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-8986650-B2 Complex folate-NOTA-Ga68 GUERBET (FR) 2015-03-24 US disclosed
US-20120064003-A1 COMPLEX FOLATE-NOTA-Ga68 GUERBET (FR) 2012-03-15 US disclosed
US-20120009124-A1 USE OF BUFFERS FOR RADIONUCLIDE COMPLEXATION GUERBET (FR) 2012-01-12 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 (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-20120009124-A1 USE OF BUFFERS FOR RADIONUCLIDE COMPLEXATION CA5B, CA3, CA1 KCNJ1 4043/4885KCNH2 1860/4885ALDH1A1 3513/4885
US-20120064003-A1 COMPLEX FOLATE-NOTA-Ga68 FOLR1, FOLR2, DHFR KCNJ1 4800/4885KCNH2 4549/4885ALDH1A1 1885/4885

“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.