SCHEMBL312997

SCHEMBL312997

CCOc1cc(C#N)c([N+](=O)[O-])cc1C(F)(F)F

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AR P10275 3/20 0.45
LMNA P02545 1/20 0.43
CTSS P25774 4/20 0.43
PTGES O14684 1/20 0.41
GRIA1 P42261 2/20 0.40
GRIA2 P42262 2/20 0.40
GRIA3 P42263 2/20 0.40
GRIA4 P48058 2/20 0.40
MAPT P10636 2/20 0.40
CYP1A2 P05177 2/20 0.40
GRM6 O15303 1/20 0.40
ALOX15 P16050 1/20 0.40
POLB P06746 1/20 0.39
CYP2C9 P11712 1/20 0.39
HPGD P15428 1/20 0.39
APEX1 P27695 1/20 0.39
BLM P54132 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
CTSK P43235 3/20 0.39
VCAM1 P19320 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
SCHEMBL311059 0.88 PTGES (0.42) PTGESGRIA1GRIA2GRIA3GRIA4
SCHEMBL3566138 0.85 AR (0.46) ARLMNAGRIA1GRIA2GRIA3
SCHEMBL312417 0.80 S1PR4 (0.41) LMNAMAPTCYP1A2CYP2C9TDP1
SCHEMBL312761 0.80 MAPT (0.51) LMNAMAPTCYP1A2ALOX15POLB
SCHEMBL311752 0.77 GRIA1 (0.45) ARGRIA1GRIA2GRIA3GRIA4
SCHEMBL312741 0.76 AR (0.50) ARLMNACTSSMAPTPOLB
SCHEMBL12972538 0.75 MAPT (0.48) ARLMNAGRIA1GRIA2GRIA3
SCHEMBL6878823 0.73 KMT2A (0.47) MAPTCYP1A2POLBCYP2C9MEN1
SCHEMBL23915453 0.71 MAPT (0.51) LMNAMAPTVCAM1MEN1ALDH1A1
SCHEMBL3577756 0.71 AR (0.43) ARPTGES

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 35 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-7645753-B2 Benzothiazole, thiazolopyridine, benzooxazole and oxazolopyridine derivatives HOFFMANN-LA ROCHE INC. (US) 2010-01-12 US 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
WO-2006094682-A1 BENZOTHIAZOLE, THIAZOLOPYRIDINE, BENZOOXAZOLE AND OXAZOLOPYRIDINE DERIVATIVES AS ANTIDIABETIC COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2006-09-14 WO disclosed
US-20060205718-A1 Benzothiazole, thiazolopyridine, benzooxazole and oxazolopyridine derivatives F. HOFFMANN-LA ROCHE AG (CH) 2006-09-14 US 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-20100210642-A1 ACETYLENYL-PYRAZOLO-PYRIMIDINE DERIVATIVES NAT1, TPMT, ACAT1 AR 892/4885LMNA 2102/4885CTSS 3650/4885
US-20050282827-A1 Pyrazolo-pyrimidine derivatives P2RX3, P2RX1, P2RX5 AR 3012/4885LMNA 3979/4885CTSS 3323/4885
US-20060217387-A1 Acetylenyl-pyrazolo-pyrimidine derivatives NAT1, TPMT, ACAT1 AR 892/4885LMNA 2102/4885CTSS 3650/4885
US-20120041002-A1 SUBSTITUTED PYRAZOLO [1,5-A] PYRIMIDINES AS METABOTROPIC GLUTAMATE ANTAGONISTS GRM1, GRM2, GRM3 AR 1306/4885LMNA 4504/4885CTSS 4599/4885
US-20060183756-A1 Pyrrazolo-pyrimidine derivatives GRM1, GRM2, GRM3 AR 902/4885LMNA 4669/4885CTSS 4790/4885
US-20070072879-A1 Novel compounds as metabotropic glutamate receptor antagonists GRM1, GRM2, GRM3 AR 1228/4885LMNA 4509/4885CTSS 4272/4885
US-20060205718-A1 Benzothiazole, thiazolopyridine, benzooxazole and oxazolopyridine derivatives SSTR5, SSTR1, SSTR2 AR 640/4885LMNA 4234/4885CTSS 2780/4885

“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.