SCHEMBL358014

SCHEMBL358014

O=[N+]([O-])c1cccc([N+](=O)[O-])c1N1CCCCC1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 9/20 0.61
CYP1A2 P05177 5/20 0.61
CYP2C19 P33261 5/20 0.61
CYP2C9 P11712 4/20 0.61
POLB P06746 3/20 0.61
PKM P14618 1/20 0.56
MAPT P10636 6/20 0.51
MAPK1 P28482 4/20 0.51
GAA P10253 3/20 0.51
CTSB P07858 1/20 0.51
AR P10275 1/20 0.51
TDP1 Q9NUW8 1/20 0.51
SMN1; SMN2 Q16637 2/20 0.51
MITF O75030 1/20 0.51
HTT P42858 1/20 0.51
KMT2A Q03164 2/20 0.50
PSMD14 O00487 1/20 0.50
HPGD P15428 1/20 0.50
MEN1 O00255 1/20 0.49
LMNA P02545 1/20 0.49

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
SCHEMBL5092072 0.88 HPGD (0.55) ALDH1A1CYP1A2CYP2C19CYP2C9POLB
SCHEMBL29931806 0.88 ALDH1A1 (0.66) ALDH1A1CYP1A2CYP2C19CYP2C9POLB
SCHEMBL5098630 0.88 ALDH1A1 (0.66) ALDH1A1CYP1A2CYP2C19CYP2C9POLB
SCHEMBL8483312 0.85 ALDH1A1 (0.51) ALDH1A1CYP1A2CYP2C19CYP2C9POLB
SCHEMBL28333188 0.84 ALDH1A1 (0.57) ALDH1A1CYP1A2CYP2C19CYP2C9POLB
SCHEMBL25289790 0.82 ALDH1A1 (0.57) ALDH1A1CYP1A2CYP2C19CYP2C9POLB
SCHEMBL3292356 0.79 GAA (0.63) ALDH1A1CYP1A2CYP2C19CYP2C9POLB
SCHEMBL29738367 0.79 GAA (0.63) ALDH1A1CYP1A2CYP2C19CYP2C9POLB
SCHEMBL11514155 0.79 ALDH1A1 (0.46) ALDH1A1CYP1A2CYP2C19CYP2C9POLB
SCHEMBL11515834 0.79 ALDH1A1 (0.46) ALDH1A1CYP1A2CYP2C19CYP2C9POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-110003219-A Pyrazolo [1,5A] pyrimidine and thieno [3,2B] pyrimidine derivatives as IRAK4 regulator 弗·哈夫曼-拉罗切有限公司 2019-07-12 CN disclosed
CN-105367577-B Pyrazolo [1,5A] pyrimidine and thieno [3,2B] pyrimidine derivatives as IRAK4 regulator 弗·哈夫曼-拉罗切有限公司 2019-04-23 CN disclosed
US-20180298026-A1 Pyrazolo[1,5a]Pyrimidine Derivatives as IRAK4 Modulators HOFFMANN-LA ROCHE INC. 2018-10-18 US disclosed
US-10023589-B2 Pyrazolo[1,5a]pyrimidine derivatives as IRAK4 modulators HOFFMANN-LA ROCHE INC. (US) 2018-07-17 US disclosed
US-10023589-B2 Pyrazolo[1,5a]pyrimidine derivatives as IRAK4 modulators HOFFMANN-LA ROCHE INC. (US) 2018-07-17 US disclosed
EP-3252054-A1 PYRAZOLO[1,5A]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS F. Hoffmann-La Roche AG (CH) 2017-12-06 EP disclosed
EP-3252054-A1 PYRAZOLO[1,5A]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS F. Hoffmann-La Roche AG (CH) 2017-12-06 EP disclosed
EP-2593457-B1 PYRAZOLO[1,5A]PYRIMIDINE AND THIENO[3,2B]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS HOFFMANN LA ROCHE (CH) 2017-08-23 EP disclosed
EP-2593457-B1 PYRAZOLO[1,5A]PYRIMIDINE AND THIENO[3,2B]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS HOFFMANN LA ROCHE (CH) 2017-08-23 EP disclosed
US-20160207936-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS HOFFMANN-LA ROCHE INC. 2016-07-21 US disclosed
EP-2593457-A1 PYRAZOLO [1, 5A]PYRIMIDINE AND THIENO [3, 2B]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS F.HOFFMANN-LA ROCHE AG (CH) 2013-05-22 EP disclosed
US-20120015962-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS ARORA NIDHI (US) 2012-01-19 US disclosed
US-20120015962-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS ARORA NIDHI (US) 2012-01-19 US disclosed
US-20120015962-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS ARORA NIDHI (US) 2012-01-19 US disclosed
WO-2012007375-A1 PYRAZOLO [1, 5A] PYRIMIDINE AND THIENO [3, 2B] PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS F. HOFFMANN-LA ROCHE AG (CH) 2012-01-19 WO disclosed
WO-2012007375-A1 PYRAZOLO [1, 5A] PYRIMIDINE AND THIENO [3, 2B] PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS F. HOFFMANN-LA ROCHE AG (CH) 2012-01-19 WO disclosed
US-4143073-A REACTION OF SUBSTITUTED N-ALKOXY-2,6-DINITROANILINES WITH ALKYL OR ALKENYL HALIDE IN PRESENCE OF SODIUM HYDRIDE ELI LILLY AND COMPANY (US) 1979-03-06 US disclosed
US-4087460-A HERBICIDES, PLANT GROWTH REGULATORS, CHEMICAL INTERMEDIATES ELI LILLY AND COMPANY (US) 1978-05-02 US disclosed
US-4054603-A 4-Amino-3,5-dinitrobenzenesulfenamides and sulfinamides ELI LILLY AND COMPANY (US) 1977-10-18 US disclosed
US-3948957-A HERBICIDES, PLASMOPARA VITICOLA ELI LILLY AND COMPANY (US) 1976-04-06 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 (4 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-20160207936-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS IRAK4, IRAK1, IRAK2 ALDH1A1 2519/4885CYP1A2 3515/4885CYP2C19 4069/4885
US-10023589-B2 Pyrazolo[1,5a]pyrimidine derivatives as IRAK4 modulators IRAK4, IRAK1, IRAK2 ALDH1A1 2519/4885CYP1A2 3515/4885CYP2C19 4069/4885
US-20120015962-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS IRAK4, IRAK1, IRAK2 ALDH1A1 2519/4885CYP1A2 3515/4885CYP2C19 4069/4885
US-20180298026-A1 Pyrazolo[1,5a]Pyrimidine Derivatives as IRAK4 Modulators IRAK4, IRAK1, IRAK2 ALDH1A1 2519/4885CYP1A2 3515/4885CYP2C19 4069/4885

“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.