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Sugi Predict / Compounds / SCHEMBL312412

SCHEMBL312412

SCHEMBL312412

Nc1ncc(-c2ccc(C(F)(F)F)cc2)cc1C(F)(F)F

nearest known ligand 0.56

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ MAP4K4 O95819 2/20 0.56
▸ KIF11 P52732 3/20 0.50
▸ PIK3CD O00329 2/20 0.50
▸ CLK1 P49759 1/20 0.49
▸ PIK3CA P42336 8/20 0.48
▸ KCNH2 Q12809 4/20 0.45
▸ PI4KB Q9UBF8 2/20 0.45
▸ CYP3A4 P08684 1/20 0.45
▸ PIK3CB P42338 1/20 0.45
▸ PIK3CG P48736 1/20 0.45
▸ PIK3C3 Q8NEB9 1/20 0.45
▸ CA12 O43570 1/20 0.44
▸ CA9 Q16790 1/20 0.44
▸ MTOR P42345 1/20 0.44
▸ TNF P01375 1/20 0.43
▸ MINK1 Q8N4C8 1/20 0.43

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
SCHEMBL2762444 0.83 PIK3CD (0.71) MAP4K4PIK3CDPIK3CAKCNH2PI4KB
SCHEMBL313311 0.81 MAP4K4 (0.55) MAP4K4KIF11CLK1PIK3CAKCNH2
SCHEMBL1348639 0.81 MAP4K4 (0.55) MAP4K4KIF11CLK1PIK3CAKCNH2
SCHEMBL18263155 0.81 MAP4K4 (0.58) MAP4K4KIF11CLK1PIK3CAKCNH2
SCHEMBL2560884 0.78 MAP4K4 (0.54) MAP4K4KIF11CLK1PIK3CAKCNH2
SCHEMBL3643010 0.77 ALDH1A1 (0.43) PIK3CACYP3A4MTORTNF
SCHEMBL18615823 0.76 MAP4K4 (0.60) MAP4K4KIF11CLK1KCNH2PIK3CB
SCHEMBL29818212 0.76 KIF11 (0.59) MAP4K4KIF11CLK1
SCHEMBL3786887 0.76 FYN (0.48) PIK3CDPIK3CAPI4KBCYP3A4PIK3CB
SCHEMBL2227983 0.75 MAP4K4 (0.66) MAP4K4CLK1PIK3CAKCNH2PI4KB

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 20 patents. 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
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-7504404-B2 Compounds as metabotropic glutamate receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2009-03-17 — — US disclosed
US-20080300250-A1 ACETYLENYL-PYRAZOLO-PYRIMIDINE DERIVATIVES GATTI MCARTHUR SILVIA 2008-12-04 — — US disclosed
US-7446113-B2 Acetylenyl-pyrazolo-pyrimidine derivatives HOFFMAN-LA ROCHE INC. (US) 2008-11-04 — — US disclosed
EP-1934214-A1 OXADIAZOLYL PYRAZOLO-PYRIMIDINES AS MGLUR2 ANTAGONISTS F.HOFFMANN-LA ROCHE AG (CH) 2008-06-25 — — EP disclosed
EP-1863818-A1 ACETYLENYL-PYRAZOLO-PVRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS F.HOFFMANN-LA ROCHE AG (CH) 2007-12-12 — — EP disclosed
US-20070167460-A1 Acetylenyl-pyrazolo-pyrimidine derivatives MCARTHUR SILVIA G 2007-07-19 — — 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
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

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 MAP4K4 2097/4885KIF11 1243/4885PIK3CD 2407/4885
US-20100210642-A1 ACETYLENYL-PYRAZOLO-PYRIMIDINE DERIVATIVES NAT1, TPMT, ACAT1 MAP4K4 1878/4885KIF11 1003/4885PIK3CD 3641/4885
US-20080300250-A1 ACETYLENYL-PYRAZOLO-PYRIMIDINE DERIVATIVES NAT1, TPMT, ACAT1 MAP4K4 1878/4885KIF11 1003/4885PIK3CD 3641/4885
US-20060217387-A1 Acetylenyl-pyrazolo-pyrimidine derivatives NAT1, TPMT, ACAT1 MAP4K4 1878/4885KIF11 1003/4885PIK3CD 3641/4885
US-20120041002-A1 SUBSTITUTED PYRAZOLO [1,5-A] PYRIMIDINES AS METABOTROPIC GLUTAMATE ANTAGONISTS GRM1, GRM2, GRM3 MAP4K4 2097/4885KIF11 1243/4885PIK3CD 2407/4885
US-20070167460-A1 Acetylenyl-pyrazolo-pyrimidine derivatives NAT1, ADORA2B, TPMT MAP4K4 1665/4885KIF11 1180/4885PIK3CD 3540/4885
US-20070072879-A1 Novel compounds as metabotropic glutamate receptor antagonists GRM1, GRM2, GRM3 MAP4K4 2409/4885KIF11 1593/4885PIK3CD 2987/4885

“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.