SCHEMBL3314970

SCHEMBL3314970

CCOC(=O)[C@H](N)Cc1cc(C(F)(F)F)c(N)c(C(F)(F)F)c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 8/20 0.37
PPARG P37231 7/20 0.37
SCN9A Q15858 1/20 0.35
SLC7A5 Q01650 1/20 0.35
TPH1 P17752 3/20 0.35
MLNR O43193 1/20 0.35
NR3C1 P04150 1/20 0.35
ADORA3 P0DMS8 1/20 0.35
ADRA2B P18089 1/20 0.35
ADRA2C P18825 1/20 0.35
SLC6A2 P23975 1/20 0.35
AGTR1 P30556 1/20 0.35
SLC6A4 P31645 1/20 0.35
CCKAR P32238 1/20 0.35
MC3R P41968 1/20 0.35
HTR3A P46098 1/20 0.35
SLC6A3 Q01959 1/20 0.35
PDE4D Q08499 1/20 0.35
KCNH2 Q12809 1/20 0.35
TPH2 Q8IWU9 1/20 0.35

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
SCHEMBL3311167 0.91 ADRB2 (0.41) EPHX2PPARGTPH1MLNRNR3C1
SCHEMBL3310473 0.91 ADRB2 (0.41) EPHX2PPARGTPH1MLNRNR3C1
SCHEMBL3310634 0.83 TACR1 (0.44) EPHX2PPARGKDM4ETACR1ALDH1A1
SCHEMBL3316803 0.83 TACR1 (0.44) EPHX2PPARGKDM4ETACR1ALDH1A1
SCHEMBL3872154 0.82 GPR35 (0.42) EPHX2PPARGSCN9ATACR1
Hydrochloric Acid SCHEMBL7736837 0.81 IDO1 (0.42) EPHX2PPARGSCN9ATACR1
SCHEMBL4456537 0.80 GRB2 (0.50) SLC7A5NR3C1ADORA3PDE4DKDM4E
SCHEMBL4456532 0.80 GRB2 (0.50) SLC7A5NR3C1ADORA3PDE4DKDM4E
SCHEMBL1206838 0.78 ADRB2 (0.41) EPHX2PPARGL3MBTL1ADRB2
SCHEMBL10181180 0.77 PPARG (0.55) EPHX2PPARGKDM4EALDH1A1PTPN1

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-20100113411-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-05-06 US disclosed
EP-1558600-B1 SELECTED CGRP ANTAGONISTS, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM PHARMA (DE) 2008-05-07 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-20100113411-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA EPHX2 1574/4885PPARG 2421/4885SCN9A 404/4885

“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.