SCHEMBL16010954

SCHEMBL16010954

O=P(O)(O)CCCNCc1ccc(CCCCCCc2ccccc2)cn1

nearest known ligand 0.67

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
S1PR3 Q99500 16/20 0.67
S1PR1 P21453 12/20 0.67
S1PR2 O95136 11/20 0.67
S1PR4 O95977 6/20 0.67
LPAR2 Q9HBW0 5/20 0.58
S1PR5 Q9H228 1/20 0.58
SIGMAR1 Q99720 3/20 0.48
HDAC1 Q13547 1/20 0.47

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
SCHEMBL16010912 0.89 S1PR3 (0.57) S1PR3S1PR1S1PR2S1PR4LPAR2
SCHEMBL15795325 0.87 S1PR3 (0.57) S1PR3S1PR1S1PR2S1PR4LPAR2
SCHEMBL16010874 0.86 S1PR1 (0.81) S1PR3S1PR1S1PR2S1PR4LPAR2
SCHEMBL16010815 0.83 S1PR3 (0.58) S1PR3S1PR1S1PR2S1PR4LPAR2
SCHEMBL16011122 0.83 S1PR3 (0.58) S1PR3S1PR1S1PR2S1PR4LPAR2
SCHEMBL16011114 0.81 S1PR3 (0.58) S1PR3S1PR1S1PR2S1PR4LPAR2
SCHEMBL15794981 0.80 S1PR3 (0.54) S1PR3S1PR1S1PR2S1PR4LPAR2
SCHEMBL14195748 0.80 S1PR1 (0.72) S1PR3S1PR1S1PR2S1PR4LPAR2
SCHEMBL16026090 0.79 HDAC1 (0.44) S1PR3S1PR1S1PR2S1PR4S1PR5
SCHEMBL15795577 0.79 S1PR3 (0.48) S1PR3S1PR1S1PR2S1PR4LPAR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2014138075-A1 PHOSPHONIC ACID COMPOUNDS AS SPHINGOSINE-1-PHOSPHATE RECEPTOR MODULATORS ALLERGAN, INC. (US) 2014-09-12 WO claimed
US-20140256945-A1 PHOSPHONIC ACID COMPOUNDS AS SPHINGOSINE-1-PHOSPHATE RECEPTOR MODULATORS ALLERGAN, INC. (US) 2014-09-11 US claimed
WO-2014138075-A1 PHOSPHONIC ACID COMPOUNDS AS SPHINGOSINE-1-PHOSPHATE RECEPTOR MODULATORS ALLERGAN, INC. (US) 2014-09-12 WO disclosed
US-20140256945-A1 PHOSPHONIC ACID COMPOUNDS AS SPHINGOSINE-1-PHOSPHATE RECEPTOR MODULATORS ALLERGAN, INC. (US) 2014-09-11 US disclosed
US-20140256945-A1 PHOSPHONIC ACID COMPOUNDS AS SPHINGOSINE-1-PHOSPHATE RECEPTOR MODULATORS ALLERGAN, INC. (US) 2014-09-11 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-20140256945-A1 PHOSPHONIC ACID COMPOUNDS AS SPHINGOSINE-1-PHOSPHATE RECEPTOR MODULATORS S1PR1, S1PR2, S1PR5 S1PR3 4/4885S1PR1 1/4885S1PR2 2/4885

“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.