Sugi Predict

Sugi Predict / Compounds / SCHEMBL311489

SCHEMBL311489

SCHEMBL311489

Cc1cc(Br)c([N+](=O)[O-])cc1C(F)(F)F

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 2/20 0.43
▸ ALDH1A1 P00352 5/20 0.40
▸ CYP3A4 P08684 3/20 0.40
▸ ALOX15 P16050 2/20 0.40
▸ TSHR P16473 2/20 0.40
▸ HPGD P15428 2/20 0.40
▸ HIF1A Q16665 1/20 0.40
▸ TXNRD1 Q16881 1/20 0.40
▸ TXNRD3 Q86VQ6 1/20 0.40
▸ TXNRD2 Q9NNW7 1/20 0.40
▸ TDP1 Q9NUW8 1/20 0.40
▸ MAPT P10636 3/20 0.39
▸ PKM P14618 1/20 0.39
▸ PARP1 P09874 1/20 0.39
▸ MAPK1 P28482 4/20 0.38
▸ SIRT6 Q8N6T7 1/20 0.38
▸ AR P10275 4/20 0.38
▸ LMNA P02545 2/20 0.38
▸ SMN1; SMN2 Q16637 2/20 0.38
▸ CES2 O00748 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
SCHEMBL4648762 0.81 TDP1 (0.43) CYP1A2ALDH1A1CYP3A4ALOX15TSHR
SCHEMBL29739489 0.81 TDP1 (0.43) CYP1A2ALDH1A1CYP3A4ALOX15TSHR
SCHEMBL311884 0.79 ALDH1A1 (0.47) CYP1A2ALDH1A1CYP3A4ALOX15TSHR
SCHEMBL864403 0.79 CYP1A2 (0.59) CYP1A2ALDH1A1CYP3A4TSHRHPGD
SCHEMBL3565066 0.79 MAPT (0.44) ALDH1A1CYP3A4ALOX15TSHRTDP1
SCHEMBL311752 0.79 GRIA1 (0.45) CYP1A2ALDH1A1ALOX15HPGDTDP1
SCHEMBL6036755 0.77 CYP1A2 (0.52) CYP1A2ALDH1A1CYP3A4TSHRTDP1
SCHEMBL8793429 0.77 CYP1A2 (0.52) CYP1A2ALDH1A1CYP3A4TSHRMAPT
SCHEMBL1562553 0.77 MAPT (0.50) CYP1A2ALDH1A1CYP3A4ALOX15TSHR
SCHEMBL19311886 0.77 ALDH1A1 (0.44) ALDH1A1CYP3A4ALOX15TSHRTDP1

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 37 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
CN-101273040-B Diazolylpyrazolopyrimidines as MGLUR2 antagonists HOFFMANN LA ROCHE 2011-11-09 — — CN disclosed
EP-1851225-B1 PYRAZOLO-PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS HOFFMANN LA ROCHE (CH) 2011-06-15 — — EP disclosed
CN-101180299-B Ethynyl-pyrazolopyrimidine derivatives as MGLUR2 antagonists HOFFMANN LA ROCHE 2010-12-15 — — CN 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
CN-1964973-A Pyrrazolo-pyrimidine derivatives HOFFMANN LA ROCHE (CH) 2007-05-16 — — CN 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 (6 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 CYP1A2 119/4885ALDH1A1 90/4885CYP3A4 202/4885
US-20050282827-A1 Pyrazolo-pyrimidine derivatives P2RX3, P2RX1, P2RX5 CYP1A2 85/4885ALDH1A1 1028/4885CYP3A4 141/4885
US-20060217387-A1 Acetylenyl-pyrazolo-pyrimidine derivatives NAT1, TPMT, ACAT1 CYP1A2 119/4885ALDH1A1 90/4885CYP3A4 202/4885
US-20120041002-A1 SUBSTITUTED PYRAZOLO [1,5-A] PYRIMIDINES AS METABOTROPIC GLUTAMATE ANTAGONISTS GRM1, GRM2, GRM3 CYP1A2 2375/4885ALDH1A1 1343/4885CYP3A4 3241/4885
US-20060183756-A1 Pyrrazolo-pyrimidine derivatives GRM1, GRM2, GRM3 CYP1A2 611/4885ALDH1A1 617/4885CYP3A4 419/4885
US-20070072879-A1 Novel compounds as metabotropic glutamate receptor antagonists GRM1, GRM2, GRM3 CYP1A2 3259/4885ALDH1A1 1699/4885CYP3A4 4187/4885

“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.