SCHEMBL15032907

SCHEMBL15032907

C=C(C)C(=O)NCCCCCCOC(CCCCP(=O)(O)O)CCCCP(=O)(O)O

nearest known ligand 0.40

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
TLR2 O60603 7/20 0.40
S1PR2 O95136 6/20 0.33
S1PR1 P21453 6/20 0.33
S1PR3 Q99500 6/20 0.33
S1PR4 O95977 5/20 0.33
ALDH1A1 P00352 1/20 0.33
S1PR5 Q9H228 1/20 0.33
LPAR3 Q9UBY5 4/20 0.32
LPAR2 Q9HBW0 2/20 0.32
LPAR1 Q92633 2/20 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
SCHEMBL15032906 0.91 TLR2 (0.38) TLR2ALDH1A1LPAR3LPAR2
SCHEMBL21383587 0.84 S1PR2 (0.44) S1PR2S1PR1S1PR3S1PR4S1PR5
SCHEMBL5052645 0.84 S1PR2 (0.44) S1PR2S1PR1S1PR3S1PR4S1PR5
SCHEMBL7645968 0.84 S1PR2 (0.44) S1PR2S1PR1S1PR3S1PR4S1PR5
SCHEMBL5053958 0.82 S1PR2 (0.42) S1PR2S1PR1S1PR3S1PR4S1PR5
SCHEMBL19477967 0.81 CYP2C19 (0.40) TLR2S1PR2S1PR1S1PR3S1PR4
SCHEMBL15032908 0.81 TSHR (0.49) TLR2S1PR2S1PR1S1PR3S1PR4
SCHEMBL3340504 0.79 TLR2 (0.42) TLR2S1PR2S1PR1S1PR3S1PR4
SCHEMBL432614 0.78 S1PR2 (0.43) S1PR2S1PR1S1PR3S1PR4S1PR5
SCHEMBL16132592 0.78 THRB (0.41) TLR2ALDH1A1LPAR3LPAR2

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
US-9040602-B2 Dental materials on the basis of highly acidic polymerizable bisphosphonic acids IVOCLAR VIVADENT AG (LI) 2015-05-26 US disclosed
US-9040602-B2 Dental materials on the basis of highly acidic polymerizable bisphosphonic acids IVOCLAR VIVADENT AG (LI) 2015-05-26 US disclosed
US-20140296364-A1 Dental Materials on the Basis of Highly Acidic Polymerizable Bisphosphonic Acids IVOCLAR VIVADENT AG (LI) 2014-10-02 US disclosed
US-20140296364-A1 Dental Materials on the Basis of Highly Acidic Polymerizable Bisphosphonic Acids IVOCLAR VIVADENT AG (LI) 2014-10-02 US disclosed
WO-2013083734-A1 DENTAL MATERIALS ON THE BASIS OF HIGHLY ACIDIC POLYMERISABLE BISPHOSPHONIC ACIDS IVOCLAR VIVADENT AG (LI) 2013-06-13 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-20140296364-A1 Dental Materials on the Basis of Highly Acidic Polymerizable Bisphosphonic Acids PHOSPHO1, PTK2, ITGA1 TLR2 2605/4885S1PR2 3488/4885S1PR1 2967/4885

“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.