SCHEMBL81538

SCHEMBL81538

CC(C)(C)OC(=O)NC1(C#Cc2ccc(OCc3ccccc3)c(C(F)F)c2)COC(C)(C)OC1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACACB O00763 2/20 0.35
CYP2C9 P11712 1/20 0.34
PTGER1 P34995 1/20 0.34
BCHE P06276 1/20 0.33
CNR2 P34972 1/20 0.33
BRD4 O60885 3/20 0.33
PTGES O14684 1/20 0.33
ALDH1A1 P00352 2/20 0.33
HPGD P15428 2/20 0.33
TNF P01375 1/20 0.33
NOD2 Q9HC29 1/20 0.33
NOD1 Q9Y239 1/20 0.33
CTSS P25774 1/20 0.33
HSD17B10 Q99714 1/20 0.32
KDM4E B2RXH2 1/20 0.32
CTSV O60911 1/20 0.32
CTSL P07711 1/20 0.32
SYK P43405 1/20 0.32
CYP19A1 P11511 1/20 0.32
PPARA Q07869 1/20 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
SCHEMBL13851998 0.82 CYP2C9 (0.36) CYP2C9PTGER1BCHECNR2BRD4
SCHEMBL16589985 0.80 RAB9A (0.43) ACACBBCHECNR2
SCHEMBL15362849 0.78 MAOB (0.40)
SCHEMBL79070 0.78 SIGMAR1 (0.35) ALDH1A1HPGDCTSSCTSL
SCHEMBL16589956 0.78 EDNRA (0.37) ACACBCYP2C9BCHECNR2ALDH1A1
SCHEMBL79059 0.77 ALDH1A1 (0.35) ALDH1A1HPGDCTSSCTSL
SCHEMBL16589964 0.76 ACACB (0.35) ACACBPPARAHDAC1
SCHEMBL15362864 0.76 EDNRA (0.36) ACACBBCHECNR2ALDH1A1KDM4E
SCHEMBL4142868 0.74 SMPD1 (0.31) SMPD1
SCHEMBL566445 0.73 DDB1 (0.36) PTGES

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 16 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-20140296183-A1 AMINE COMPOUND AND USE THEREOF FOR MEDICAL PURPOSES MITSUBISHI TANABE PHARMA CORP (JP) 2014-10-02 US disclosed
US-20140296183-A1 AMINE COMPOUND AND USE THEREOF FOR MEDICAL PURPOSES MITSUBISHI TANABE PHARMA CORP (JP) 2014-10-02 US disclosed
US-20140296183-A1 AMINE COMPOUND AND USE THEREOF FOR MEDICAL PURPOSES MITSUBISHI TANABE PHARMA CORP (JP) 2014-10-02 US disclosed
US-8809304-B2 Amine compound and use thereof for medical purposes MITSUBISHI TANABE PHARMA CORPORATION (JP) 2014-08-19 US disclosed
US-8809304-B2 Amine compound and use thereof for medical purposes MITSUBISHI TANABE PHARMA CORPORATION (JP) 2014-08-19 US disclosed
US-8809304-B2 Amine compound and use thereof for medical purposes MITSUBISHI TANABE PHARMA CORPORATION (JP) 2014-08-19 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
EP-1961734-B1 AMINE COMPOUND AND USE THEREOF FOR MEDICAL PURPOSES MITSUBISHI TANABE PHARMA CORP (JP) 2011-09-14 EP 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
US-20090137530-A1 Amine Compound and Use Thereof for Medical Purposes MITSUBISHI TANABE PHARMA CORPORATION (JP) 2009-05-28 US disclosed
US-20090137530-A1 Amine Compound and Use Thereof for Medical Purposes MITSUBISHI TANABE PHARMA CORPORATION (JP) 2009-05-28 US disclosed
EP-1961734-A1 AMINE COMPOUND AND USE THEREOF FOR MEDICAL PURPOSES Mitsubishi Tanabe Pharma Corporation (JP) 2008-08-27 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 (3 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-20090137530-A1 Amine Compound and Use Thereof for Medical Purposes HRH3, HRH2, HRH4 ACACB 3426/4885CYP2C9 35/4885PTGER1 1932/4885
US-20140296183-A1 AMINE COMPOUND AND USE THEREOF FOR MEDICAL PURPOSES HRH3, HRH2, HRH4 ACACB 3426/4885CYP2C9 35/4885PTGER1 1932/4885
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF HLA-B, HLA-A, HLA-C ACACB 3409/4885CYP2C9 70/4885PTGER1 4140/4885

“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.