SCHEMBL77941

SCHEMBL77941

COc1cccc(CCCOc2ccc(CCC3(NC(=O)OC(C)(C)C)COC(C)(C)OC3)cc2C(F)(F)F)c1

nearest known ligand 0.38

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MTNR1B P49286 4/20 0.38
MTNR1A P48039 4/20 0.38
S1PR1 P21453 1/20 0.35
HDAC1 Q13547 1/20 0.34
HDAC6 Q9UBN7 1/20 0.34
MEN1 O00255 2/20 0.34
KMT2A Q03164 2/20 0.34
KDM4E B2RXH2 1/20 0.34
FKBP1A P62942 1/20 0.34
POLB P06746 2/20 0.33
ALDH1A1 P00352 1/20 0.33
MMP13 P45452 1/20 0.33

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
SCHEMBL80885 0.93 PPARG (0.34) S1PR1
SCHEMBL79797 0.93 GAA (0.37) MTNR1BS1PR1MEN1KMT2APOLB
SCHEMBL80424 0.91 PPARG (0.38) MTNR1BS1PR1POLB
SCHEMBL80104 0.91 S1PR1 (0.35) S1PR1POLB
SCHEMBL80595 0.91 FFAR4 (0.37) S1PR1HDAC1KDM4E
SCHEMBL79846 0.91 S1PR1 (0.35) S1PR1MEN1KMT2APOLBALDH1A1
SCHEMBL81897 0.91 S1PR1 (0.37) S1PR1KMT2AALDH1A1
SCHEMBL81869 0.91 S1PR1 (0.36) MTNR1BMTNR1AS1PR1KDM4EFKBP1A
SCHEMBL80214 0.90 S1PR1 (0.35) S1PR1
SCHEMBL79200 0.90 MRGPRX4 (0.38) S1PR1KDM4EPOLB

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 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-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
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 MTNR1B 776/4885MTNR1A 1303/4885S1PR1 511/4885

“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.