SCHEMBL2604872

SCHEMBL2604872

C=CC(=O)OCCCCCCCCOOCCP(=O)(O)O

nearest known ligand 0.63

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TSHR P16473 7/20 0.63
ALDH1A1 P00352 4/20 0.63
CYP3A4 P08684 2/20 0.63
HPGD P15428 1/20 0.49
TP53 P04637 3/20 0.44
HIF1A Q16665 3/20 0.44
HSD17B10 Q99714 1/20 0.44
LPAR2 Q9HBW0 2/20 0.35
LPAR3 Q9UBY5 1/20 0.35
THRB P10828 2/20 0.35
HCAR2 Q8TDS4 2/20 0.33
MAPK1 P28482 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
ATM Q13315 1/20 0.32
TYMS P04818 1/20 0.31
S1PR2 O95136 1/20 0.30
S1PR1 P21453 1/20 0.30
S1PR3 Q99500 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
SCHEMBL2604914 1.00 TSHR (0.63) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL2604890 1.00 TSHR (0.63) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL28268629 0.88 TSHR (0.70) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL5050857 0.88 TSHR (0.70) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL2943780 0.88 TSHR (0.70) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL31050900 0.88 TSHR (0.70) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL296574 0.86 TSHR (0.67) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL42398 0.84 TSHR (0.63) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL41764 0.84 TSHR (0.56) TSHRALDH1A1CYP3A4HPGDTP53
Phosphoric Acid SCHEMBL25381640 0.82 TSHR (0.54) TSHRALDH1A1CYP3A4HPGDTP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8158694-B2 Single component dental composition containing silane coupling agent and acidic group containing polymerizable monomer KABUSHIKI KAISHA SHOFU (JP) 2012-04-17 US disclosed
US-20110112209-A1 SINGLE-COMPONENT DENTAL COMPOSITION CONTAINING SILANE COUPLING AGENT AND ACIDIC GROUP-CONTAINING POLYMERIZABLE MONOMER TANAKA HISAKI 2011-05-12 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 (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-20110112209-A1 SINGLE-COMPONENT DENTAL COMPOSITION CONTAINING SILANE COUPLING AGENT AND ACIDIC GROUP-CONTAINING POLYMERIZABLE MONOMER CAD, ITGA1, CIB1 TSHR 4642/4885ALDH1A1 591/4885CYP3A4 4567/4885

“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.