SCHEMBL86816

SCHEMBL86816

NC(CO)(CO)CCc1ccc(OCCCc2ccc3c(c2)OCO3)c(C(F)(F)F)c1

nearest known ligand 0.64

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 2/20 0.64
CALM1 P0DP23 1/20 0.40
TAAR1 Q96RJ0 1/20 0.40
KCNH2 Q12809 1/20 0.39
TMEM97 Q5BJF2 1/20 0.39
SIGMAR1 Q99720 1/20 0.39
MAOA P21397 1/20 0.39
MAOB P27338 1/20 0.39
HTR2A P28223 1/20 0.38
HTR2C P28335 1/20 0.38
HTR2B P41595 1/20 0.38
TRPV1 Q8NER1 1/20 0.38
HDAC1 Q13547 2/20 0.37
AR P10275 1/20 0.37
HDAC3 O15379 1/20 0.37
HDAC2 Q92769 1/20 0.37
HDAC6 Q9UBN7 1/20 0.37
HDAC8 Q9BY41 1/20 0.37
TNNC1 P63316 4/20 0.37
SGPL1 O95470 1/20 0.37

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
Hydrochloric Acid SCHEMBL80909 0.99 S1PR1 (0.63) S1PR1CALM1TAAR1KCNH2TMEM97
SCHEMBL80664 0.90 S1PR1 (0.53) S1PR1KCNH2TMEM97SIGMAR1TRPV1
SCHEMBL86525 0.89 S1PR1 (0.52) S1PR1S1PR4S1PR3S1PR5
SCHEMBL17733336 0.86 S1PR1 (0.64) S1PR1TNNC1SGPL1S1PR4GPR183
SCHEMBL86377 0.85 S1PR1 (0.61) S1PR1KCNH2TNNC1SGPL1S1PR4
Hydrochloric Acid SCHEMBL79335 0.85 S1PR1 (0.63) S1PR1TNNC1SGPL1S1PR4GPR183
Hydrochloric Acid SCHEMBL81898 0.84 S1PR1 (0.60) S1PR1KCNH2TNNC1SGPL1S1PR4
SCHEMBL86361 0.83 S1PR1 (0.72) S1PR1TNNC1SGPL1S1PR4GPR183
SCHEMBL86231 0.83 S1PR1 (0.72) S1PR1TNNC1SGPL1S1PR4GPR183
SCHEMBL86526 0.83 S1PR1 (0.72) S1PR1TNNC1SGPL1S1PR4GPR183

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
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-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
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORPORATION (JP) 2010-07-15 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-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF HLA-B, HLA-A, HLA-C S1PR1 511/4885CALM1 1308/4885TAAR1 197/4885

“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.