SCHEMBL311901

SCHEMBL311901

Nc1cc(OCC(F)(F)F)c(C(F)(F)F)cc1[N+](=O)[O-]

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 7/20 0.47
ALDH1A1 P00352 6/20 0.47
MEN1 O00255 2/20 0.47
ALOX15 P16050 2/20 0.47
KMT2A Q03164 2/20 0.47
KDM4E B2RXH2 1/20 0.47
USP2 O75604 1/20 0.47
HSP90AA1 P07900 1/20 0.47
HSP90AB1 P08238 1/20 0.47
THRB P10828 1/20 0.47
G6PD P11413 1/20 0.47
CASP1 P29466 1/20 0.47
HSD17B10 Q99714 1/20 0.47
L3MBTL1 Q9Y468 1/20 0.47
TDP1 Q9NUW8 4/20 0.40
TSHR P16473 2/20 0.40
POLB P06746 1/20 0.40
CYP3A4 P08684 1/20 0.40
LMNA P02545 1/20 0.39
CYP1A2 P05177 1/20 0.38

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
SCHEMBL312761 0.87 MAPT (0.51) MAPTALDH1A1MEN1ALOX15KMT2A
SCHEMBL6167738 0.84 MAPT (0.46) MAPTALDH1A1MEN1ALOX15KMT2A
SCHEMBL5563833 0.84 MAPT (0.46) MAPTALDH1A1MEN1ALOX15KMT2A
SCHEMBL5562651 0.83 MAPT (0.48) MAPTALDH1A1MEN1ALOX15KMT2A
SCHEMBL5565701 0.82 ALDH1A1 (0.38) MAPTALDH1A1MEN1ALOX15KMT2A
SCHEMBL312416 0.82 S1PR4 (0.39) MAPTALDH1A1MEN1ALOX15KMT2A
SCHEMBL3560313 0.82 MAPT (0.47) MAPTALDH1A1MEN1ALOX15KMT2A
SCHEMBL1968386 0.82 ALDH1A1 (0.44) MAPTALDH1A1MEN1ALOX15KMT2A
SCHEMBL23915452 0.81 MAPT (0.43) MAPTALDH1A1MEN1ALOX15KMT2A
SCHEMBL9615856 0.79 ALDH1A1 (0.48) MAPTALDH1A1MEN1ALOX15KMT2A

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 39 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
US-20090143580-A1 SUBSTITUTED PYRAZOLO [1,5-a] PYRIMIDINES AS METABOTROPIC GLUTAMATE ANTAGONISTS MCARTHUR SILVIA GATTI 2009-06-04 US disclosed
US-7504404-B2 Compounds as metabotropic glutamate receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2009-03-17 US disclosed
US-20060183756-A1 Pyrrazolo-pyrimidine derivatives F. HOFFMANN-LA ROCHE AG (CH) 2006-08-17 US disclosed
EP-1651234-A1 COMBINATION OF MGLUR2 ANTAGONIST AND ACHE INHIBITOR FOR TREATMENT OF ACUTE AND/OR CHRONIC NEUROLOGICAL DISORDERS F. HOFFMANN-LA ROCHE AG (CH) 2006-05-03 EP 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
US-6949542-B2 Dihydro-benzo[b][1,4]diazepin-2-one derivatives HOFFMAN-LA ROCHE INC. (US) 2005-09-27 US disclosed
US-20050049243-A1 Pharmaceutical composition comprising an AChE inhibitor and a mGluR2 antagonist HOFFMANN-LA ROCHE INC. 2005-03-03 US disclosed
WO-2005014002-A1 COMBINATION OF MGLUR2 ANTAGONIST AND ACHE INHIBITOR FOR TREATMENT OF ACUTE AND/OR CHRONIC NEUROLOGICAL DISORDERS F. HOFFMANN-LA ROCHE AG (CH) 2005-02-17 WO disclosed
EP-1474416-A1 DIHYDROBENZODIAZEPIN-2-ONE-DERIVATIVES FOR THE TREATMENT OF NEUROLOGICAL DISORDERS F. HOFFMANN-LA ROCHE AG (CH) 2004-11-10 EP disclosed
US-20030166639-A1 Dihydro-benzo[b][1,4]diazepin-2-one derivatives F. HOFFMAN-LA ROCHE AG (CH) 2003-09-04 US disclosed
WO-2003066623-A1 DIHYDROBENZODIAZEPIN-2-ONE DERIVATIVES FOR THE TREATMENT OF NEUROLOGICAL DISORDERS F. HOFFMANN-LA ROCHE AG (CH) 2003-08-14 WO 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 MAPT 1112/4885ALDH1A1 1343/4885MEN1 2306/4885
US-20100210642-A1 ACETYLENYL-PYRAZOLO-PYRIMIDINE DERIVATIVES NAT1, TPMT, ACAT1 MAPT 181/4885ALDH1A1 90/4885MEN1 1625/4885
US-20050282827-A1 Pyrazolo-pyrimidine derivatives P2RX3, P2RX1, P2RX5 MAPT 844/4885ALDH1A1 1028/4885MEN1 2675/4885
US-20120041002-A1 SUBSTITUTED PYRAZOLO [1,5-A] PYRIMIDINES AS METABOTROPIC GLUTAMATE ANTAGONISTS GRM1, GRM2, GRM3 MAPT 1112/4885ALDH1A1 1343/4885MEN1 2306/4885
US-20060183756-A1 Pyrrazolo-pyrimidine derivatives GRM1, GRM2, GRM3 MAPT 2291/4885ALDH1A1 617/4885MEN1 4171/4885
US-20050049243-A1 Pharmaceutical composition comprising an AChE inhibitor and a mGluR2 antagonist GRM2, GRIK2, GRIA2 MAPT 562/4885ALDH1A1 2923/4885MEN1 3290/4885
US-20030166639-A1 Dihydro-benzo[b][1,4]diazepin-2-one derivatives CYP1B1, GRIN2B, CYP4B1 MAPT 1336/4885ALDH1A1 314/4885MEN1 1739/4885

“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.