SCHEMBL5021113

SCHEMBL5021113

CC(C)c1[nH]ncc1[N+](=O)[O-]

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.53
SMN1; SMN2 Q16637 3/20 0.53
MAPT P10636 5/20 0.42
NOS1 P29475 4/20 0.42
CYP3A4 P08684 3/20 0.42
KDM4E B2RXH2 3/20 0.42
MEN1 O00255 2/20 0.42
CYP1A2 P05177 2/20 0.42
CYP2C19 P33261 2/20 0.42
KMT2A Q03164 2/20 0.42
TDP1 Q9NUW8 2/20 0.42
THRB P10828 1/20 0.42
HPGD P15428 1/20 0.42
TSHR P16473 1/20 0.42
APEX1 P27695 1/20 0.42
NOS3 P29474 1/20 0.42
NOS2 P35228 1/20 0.42
RECQL P46063 1/20 0.42
BLM P54132 1/20 0.42
NPSR1 Q6W5P4 1/20 0.42

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
SCHEMBL17282999 0.81 ALDH1A1 (0.46) ALDH1A1SMN1; SMN2MAPTNOS1CYP3A4
SCHEMBL31555007 0.81 SMN1; SMN2 (0.49) ALDH1A1SMN1; SMN2MAPTNOS1CYP3A4
SCHEMBL16411604 0.81 SMN1; SMN2 (0.49) ALDH1A1SMN1; SMN2MAPTNOS1CYP3A4
SCHEMBL27912633 0.75 ALDH1A1 (0.41) ALDH1A1SMN1; SMN2MAPTNOS1CYP3A4
SCHEMBL15528437 0.74 ALDH1A1 (0.41) ALDH1A1SMN1; SMN2MAPTNOS1CYP3A4
SCHEMBL9353516 0.74 SMN1; SMN2 (0.42) ALDH1A1SMN1; SMN2MAPTNOS1CYP3A4
SCHEMBL4561284 0.74
SCHEMBL15528348 0.73 ALDH1A1 (0.39) ALDH1A1SMN1; SMN2MAPTNOS1CYP3A4
SCHEMBL20815357 0.73 ALDH1A1 (0.39) ALDH1A1SMN1; SMN2MAPTNOS1CYP3A4
SCHEMBL15528350 0.73 ALDH1A1 (0.39) ALDH1A1SMN1; SMN2MAPTNOS1CYP3A4

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 13 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2638031-B9 PYRAZOLE AMINOPYRIMIDINE DERIVATIVES AS LRRK2 MODULATORS GENENTECH INC (US) 2020-01-08 EP disclosed
EP-3124483-B1 PYRAZOLE AMINOPYRIMIDINE DERIVATIVES AS LRRK2 MODULATORS GENENTECH INC (US) 2019-07-10 EP disclosed
EP-3124483-B1 PYRAZOLE AMINOPYRIMIDINE DERIVATIVES AS LRRK2 MODULATORS GENENTECH INC (US) 2019-07-10 EP disclosed
EP-2638031-B1 PYRAZOLE AMINOPYRIMIDINE DERIVATIVES AS LRRK2 MODULATORS GENENTECH INC (US) 2017-10-11 EP disclosed
EP-2638031-B1 PYRAZOLE AMINOPYRIMIDINE DERIVATIVES AS LRRK2 MODULATORS GENENTECH INC (US) 2017-10-11 EP disclosed
EP-3124483-A1 PYRAZOLE AMINOPYRIMIDINE DERIVATIVES AS LRRK2 MODULATORS F. Hoffmann-La Roche AG (CH) 2017-02-01 EP disclosed
EP-3124483-A1 PYRAZOLE AMINOPYRIMIDINE DERIVATIVES AS LRRK2 MODULATORS F. Hoffmann-La Roche AG (CH) 2017-02-01 EP disclosed
US-8815882-B2 Pyrazole aminopyrimidine derivatives as LRRK2 modulators GENENTECH, INC. (US) 2014-08-26 US disclosed
US-8815882-B2 Pyrazole aminopyrimidine derivatives as LRRK2 modulators GENENTECH, INC. (US) 2014-08-26 US disclosed
US-8815882-B2 Pyrazole aminopyrimidine derivatives as LRRK2 modulators GENENTECH, INC. (US) 2014-08-26 US disclosed
US-20120157427-A1 PYRAZOLE AMINOPYRIMIDINE DERIVATIVES AS LRRK2 MODULATORS F. HOFFMANN-LA ROCHE AG (CH) 2012-06-21 US disclosed
US-20120157427-A1 PYRAZOLE AMINOPYRIMIDINE DERIVATIVES AS LRRK2 MODULATORS F. HOFFMANN-LA ROCHE AG (CH) 2012-06-21 US disclosed
WO-2012062783-A1 PYRAZOLE AMINOPYRIMIDINE DERIVATIVES AS LRRK2 MODULATORS F. HOFFMANN-LA ROCHE AG (CH) 2012-05-18 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 (1 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-20120157427-A1 PYRAZOLE AMINOPYRIMIDINE DERIVATIVES AS LRRK2 MODULATORS LRRK2, PARK7, PINK1 ALDH1A1 2558/4885SMN1; SMN2 778/4885MAPT 390/4885

“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.