SCHEMBL4534613

SCHEMBL4534613

CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.CCCCN1C=NCC1.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F

nearest known ligand 0.35

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 2/20 0.35
S1PR3 Q99500 2/20 0.35
S1PR5 Q9H228 2/20 0.35
S1PR4 O95977 1/20 0.34
FDPS P14324 1/20 0.32

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
SCHEMBL6574015 0.86
SCHEMBL8206512 0.84 CYP1A2 (0.30)
Hydrochloric Acid SCHEMBL29989378 0.84 GNAI3 (0.31)
Acetic Acid SCHEMBL2253405 0.83 KCNH2 (0.30)
Formic Acid SCHEMBL9637281 0.83
SCHEMBL168017 0.81 GNAI3 (0.34)
Phosphoric Acid SCHEMBL28505543 0.81 S1PR1 (0.35) S1PR1S1PR3S1PR5S1PR4FDPS
SCHEMBL9814327 0.79 GNAI3 (0.37)
Hydrochloric Acid SCHEMBL2904064 0.79 GNAI3 (0.37)
SCHEMBL21049558 0.79 GNAI3 (0.37)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090036718-A1 USE OF A COMPOSITION OF AN IONIC NATURE AS A SUBSTITUTION REAGENT, A COMPOSITION CONSTITUTING A FLUORINATION REAGENT AND A METHOD USING SAME RHODIA CHIMIE (FR) 2009-02-05 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-20090036718-A1 USE OF A COMPOSITION OF AN IONIC NATURE AS A SUBSTITUTION REAGENT, A COMPOSITION CONSTITUTING A FLUORINATION REAGENT AND A METHOD USING SAME H1-10, H1-3, H1-0 S1PR1 2236/4885S1PR3 1259/4885S1PR5 2963/4885

“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.