SCHEMBL80698

SCHEMBL80698

NC(CO)(CCc1ccc(OCC=Cc2cccc(Cl)c2)c(C(F)(F)F)c1)CO[PH2]=O

nearest known ligand 0.44

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 7/20 0.44
MRGPRX4 Q96LA9 5/20 0.36
S1PR3 Q99500 3/20 0.31
MAOA P21397 1/20 0.31
MAOB P27338 1/20 0.31
CYP1A2 P05177 1/20 0.30
CYP2C9 P11712 1/20 0.30
GRIK1 P39086 1/20 0.30
GRIK2 Q13002 1/20 0.30
ALDH1A1 P00352 1/20 0.30
HPGD P15428 1/20 0.30
TNNC1 P63316 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
SCHEMBL80149 0.91 S1PR1 (0.53) S1PR1MRGPRX4MAOAMAOBCYP1A2
SCHEMBL80148 0.91 S1PR1 (0.53) S1PR1MRGPRX4MAOAMAOBCYP1A2
Hydrochloric Acid SCHEMBL79370 0.90 S1PR1 (0.52) S1PR1MRGPRX4MAOAMAOBCYP1A2
Hydrochloric Acid SCHEMBL79371 0.90 S1PR1 (0.52) S1PR1MRGPRX4MAOAMAOBCYP1A2
SCHEMBL80697 0.89 S1PR1 (0.44) S1PR1MRGPRX4S1PR3MAOAMAOB
SCHEMBL86302 0.88 S1PR1 (0.46) S1PR1S1PR3
SCHEMBL80542 0.86 S1PR1 (0.47) S1PR1S1PR3MAOAMAOBTNNC1
SCHEMBL81816 0.84 S1PR1 (0.55) S1PR1MRGPRX4S1PR3
SCHEMBL86454 0.81 S1PR1 (0.54) S1PR1MAOAMAOBTNNC1
SCHEMBL86450 0.81 S1PR1 (0.56) S1PR1MRGPRX4S1PR3TNNC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2168944-B1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORP (JP) 2016-05-11 EP claimed
US-8129361-B2 Amine compound and pharmaceutical use thereof MITSUBISHI TANABE PHARMA CORPORATION (JP) 2012-03-06 US claimed
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORPORATION (JP) 2010-07-15 US claimed
EP-2168944-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF Mitsubishi Tanabe Pharma Corporation (JP) 2010-03-31 EP claimed
EP-2168944-B1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORP (JP) 2016-05-11 EP disclosed
US-8129361-B2 Amine compound and pharmaceutical use thereof MITSUBISHI TANABE PHARMA CORPORATION (JP) 2012-03-06 US disclosed
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORPORATION (JP) 2010-07-15 US disclosed
EP-2168944-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF Mitsubishi Tanabe Pharma Corporation (JP) 2010-03-31 EP 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-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF HLA-B, HLA-A, HLA-C S1PR1 511/4885MRGPRX4 92/4885S1PR3 821/4885

“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.