SCHEMBL312416

SCHEMBL312416

O=[N+]([O-])c1cc(C(F)(F)F)c(OCC(F)(F)F)cc1Br

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
S1PR4 O95977 1/20 0.39
MPI P34949 1/20 0.37
PHOSPHO1 Q8TCT1 1/20 0.37
ALDH1A1 P00352 6/20 0.37
ALOX15 P16050 2/20 0.37
MAPT P10636 2/20 0.37
KDM4E B2RXH2 1/20 0.37
MEN1 O00255 1/20 0.37
USP2 O75604 1/20 0.37
HSP90AA1 P07900 1/20 0.37
HSP90AB1 P08238 1/20 0.37
THRB P10828 1/20 0.37
G6PD P11413 1/20 0.37
CASP1 P29466 1/20 0.37
KMT2A Q03164 1/20 0.37
HSD17B10 Q99714 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
CYP3A4 P08684 2/20 0.35
HPGD P15428 1/20 0.35
TSHR P16473 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
SCHEMBL312417 0.87 S1PR4 (0.41) S1PR4ALDH1A1MAPTMEN1KMT2A
SCHEMBL311901 0.82 MAPT (0.47) MPIPHOSPHO1ALDH1A1ALOX15MAPT
SCHEMBL3565066 0.82 MAPT (0.44) S1PR4ALDH1A1ALOX15MAPTKDM4E
SCHEMBL311059 0.79 PTGES (0.42) MPIPHOSPHO1ALOX15MAPTHPGD
SCHEMBL26630928 0.77 TDO2 (0.39) MPIPHOSPHO1ALDH1A1ALOX15MAPT
SCHEMBL6608882 0.76 AR (0.39) ALDH1A1ALOX15CYP3A4TSHRMAPK1
SCHEMBL9615856 0.76 ALDH1A1 (0.48) MPIPHOSPHO1ALDH1A1ALOX15MAPT
SCHEMBL21497160 0.76 CYP1A2 (0.49) S1PR4MPIPHOSPHO1ALDH1A1MAPT
SCHEMBL27076102 0.76 MAPT (0.42) ALDH1A1ALOX15MAPTKDM4EMEN1
SCHEMBL31155646 0.75 ALDH1A1 (0.41) S1PR4MPIPHOSPHO1ALDH1A1ALOX15

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 30 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8349844-B2 Substituted pyrazolo [1,5-A] pyrimidines as metabotropic glutamate antagonists HOFFMANN-LA ROCHE INC. (US) 2013-01-08 US disclosed
US-20120041002-A1 SUBSTITUTED PYRAZOLO [1,5-A] PYRIMIDINES AS METABOTROPIC GLUTAMATE ANTAGONISTS GATTI MCARTHUR SILVIA (CH) 2012-02-16 US disclosed
US-8093263-B2 Substituted pyrazolo [1,5-a] pyrimidines as metabotropic glutamate antagonists HOFFMANN-LA ROCHE INC. (US) 2012-01-10 US disclosed
US-8063048-B2 Acetylenyl-pyrazolo-pyrimidine derivatives HOFFMANN-LA ROCHE INC. (US) 2011-11-22 US disclosed
EP-1851225-B1 PYRAZOLO-PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS HOFFMANN LA ROCHE (CH) 2011-06-15 EP disclosed
US-20100210642-A1 ACETYLENYL-PYRAZOLO-PYRIMIDINE DERIVATIVES GATTI MCARTHUR SILVIA 2010-08-19 US disclosed
US-7718661-B2 Acetylenyl-pyrazolo-pyrimidine derivatives HOFFMANN-LA ROCHE INC. (US) 2010-05-18 US disclosed
EP-1934214-B1 OXADIAZOLYL PYRAZOLO-PYRIMIDINES AS MGLUR2 ANTAGONISTS HOFFMANN LA ROCHE (CH) 2010-04-07 EP disclosed
EP-1863818-B1 ACETYLENYL-PYRAZOLO-PVRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS HOFFMANN LA ROCHE (CH) 2010-03-10 EP disclosed
US-20090143580-A1 SUBSTITUTED PYRAZOLO [1,5-a] PYRIMIDINES AS METABOTROPIC GLUTAMATE ANTAGONISTS MCARTHUR SILVIA GATTI 2009-06-04 US disclosed
US-7238808-B2 Acetylenyl-pyrazolo-pyrimidine derivatives HOFFMANN-LA ROCHE INC. (US) 2007-07-03 US disclosed
WO-2007039439-A1 OXADIAZOLYL PYRAZOLO-PYRIMIDINES AS MGLUR2 ANTAGONISTS F.HOFFMANN-LA ROCHE AG (CH) 2007-04-12 WO disclosed
US-20070072879-A1 Novel compounds as metabotropic glutamate receptor antagonists HOFFMANN-LA ROCHE INC. 2007-03-29 US disclosed
EP-1761541-A1 PYRRAZOLO-PYRIMIDINE DERIVATIVES F.HOFFMANN-LA ROCHE AG (CH) 2007-03-14 EP disclosed
US-20060217387-A1 Acetylenyl-pyrazolo-pyrimidine derivatives F. HOFFMANN-LA ROCHE AG, A SWISS COMPANY (CH) 2006-09-28 US disclosed
WO-2006099972-A1 ACETYLENYL-PYRAZOLO-PVRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2006-09-28 WO disclosed
US-20060183756-A1 Pyrrazolo-pyrimidine derivatives F. HOFFMANN-LA ROCHE AG (CH) 2006-08-17 US disclosed
WO-2006084634-A1 PYRAZOLO-PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS F.HOFFMANN-LA ROCHE AG (CH) 2006-08-17 WO disclosed
WO-2005123738-A1 PYRRAZOLO-PYRIMIDINE DERIVATIVES F.HOFFMANN-LA ROCHE AG (CH) 2005-12-29 WO disclosed
US-20050282827-A1 Pyrazolo-pyrimidine derivatives F. HOFFMANN-LA ROCHE AG (CH) 2005-12-22 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 (7 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-20090143580-A1 SUBSTITUTED PYRAZOLO [1,5-a] PYRIMIDINES AS METABOTROPIC GLUTAMATE ANTAGONISTS GRM1, GRM2, GRM3 S1PR4 464/4885MPI 4126/4885PHOSPHO1 1794/4885
US-20100210642-A1 ACETYLENYL-PYRAZOLO-PYRIMIDINE DERIVATIVES NAT1, TPMT, ACAT1 S1PR4 1960/4885MPI 3237/4885PHOSPHO1 3539/4885
US-20050282827-A1 Pyrazolo-pyrimidine derivatives P2RX3, P2RX1, P2RX5 S1PR4 531/4885MPI 3136/4885PHOSPHO1 2900/4885
US-20060217387-A1 Acetylenyl-pyrazolo-pyrimidine derivatives NAT1, TPMT, ACAT1 S1PR4 1960/4885MPI 3237/4885PHOSPHO1 3539/4885
US-20120041002-A1 SUBSTITUTED PYRAZOLO [1,5-A] PYRIMIDINES AS METABOTROPIC GLUTAMATE ANTAGONISTS GRM1, GRM2, GRM3 S1PR4 464/4885MPI 4126/4885PHOSPHO1 1794/4885
US-20060183756-A1 Pyrrazolo-pyrimidine derivatives GRM1, GRM2, GRM3 S1PR4 499/4885MPI 3199/4885PHOSPHO1 2209/4885
US-20070072879-A1 Novel compounds as metabotropic glutamate receptor antagonists GRM1, GRM2, GRM3 S1PR4 551/4885MPI 4699/4885PHOSPHO1 1971/4885

“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.