SCHEMBL203514

SCHEMBL203514

COc1c2ccc([N+](=O)[O-])cc2nn1CC(C)(C#N)NC(=O)c1ccc(OC(F)(F)F)cc1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPGD P15428 10/20 0.48
ALDH1A1 P00352 9/20 0.48
KDM4E B2RXH2 6/20 0.48
CYP2C19 P33261 5/20 0.43
CYP2C9 P11712 4/20 0.43
CYP1A2 P05177 4/20 0.43
CYP2D6 P10635 3/20 0.43
GAA P10253 3/20 0.42
CYP3A4 P08684 2/20 0.41
MAPT P10636 4/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
NPSR1 Q6W5P4 3/20 0.37
NPC1 O15118 2/20 0.36
RAB9A P51151 1/20 0.36
SCD O00767 2/20 0.36
MEN1 O00255 2/20 0.35
KMT2A Q03164 2/20 0.35
HSP90AA1 P07900 1/20 0.35
PKM P14618 1/20 0.35
PAX8 Q06710 1/20 0.35

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
SCHEMBL203631 0.89 HPGD (0.54) HPGDALDH1A1KDM4ECYP2C19CYP2C9
SCHEMBL203000 0.88 HPGD (0.51) HPGDALDH1A1KDM4ECYP2C19CYP2C9
SCHEMBL205401 0.87 HPGD (0.51) HPGDALDH1A1KDM4ECYP2C19CYP2C9
SCHEMBL204551 0.87 HPGD (0.55) HPGDALDH1A1KDM4ECYP2C19CYP2C9
SCHEMBL205119 0.87 HPGD (0.51) HPGDALDH1A1KDM4ECYP2C19CYP2C9
SCHEMBL203569 0.87 HPGD (0.51) HPGDALDH1A1KDM4ECYP2C19CYP2C9
SCHEMBL204546 0.86 HPGD (0.49) HPGDALDH1A1KDM4ECYP2C19CYP2C9
SCHEMBL205690 0.85 HPGD (0.49) HPGDALDH1A1KDM4ECYP2C19CYP2C9
SCHEMBL202725 0.82 ALDH1A1 (0.45) HPGDALDH1A1KDM4ECYP2C19CYP2C9
SCHEMBL204729 0.80 MAPT (0.38) MAPTSMN1; SMN2NPSR1NPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3428148-B1 ARYLOAZOL-2-YL CYANOETHYLAMINO COMPOUNDS, METHOD OF MAKING AND METHOD OF USING THEREOF BOEHRINGER INGELHEIM ANIMAL HEALTH USA INC (US) 2020-07-08 EP disclosed
EP-3498696-A1 ENANTIOMERICALLY ENRICHED ARYLOAZOL-2-YL CYANOETHYLAMINO PARASITICIDAL COMPOUNDS Merial, Inc. (US) 2019-06-19 EP disclosed
EP-3428148-A1 ARYLOAZOL-2-YL CYANOETHYLAMINO COMPOUNDS, METHOD OF MAKING AND METHOD OF USING THEREOF Merial, Inc. (US) 2019-01-16 EP disclosed
EP-3050874-B1 ENANTIOMERIALLY ENRICHED ARYLOAZOL-2-YL CYANOETHYLAMINO PARACITICIDAL COMPOUNDS MERIAL INC (US) 2019-01-09 EP disclosed
EP-3088384-B1 ARYLOAZOL-2-YL CYANOETHYLAMINO COMPOUNDS, METHOD OF MAKING AND METHOD OF USING THEREOF MERIAL INC (US) 2018-12-12 EP disclosed
WO-2010056999-A9 ENANTIOMERICALLY ENRICHED ARYLOAZOL- 2 -YL CYANOETHYLAMINO PARACITICIDAL COMPOUNDS MERIAL LIMITED (US) 2018-06-07 WO disclosed
EP-3088384-A1 ARYLOAZOL-2-YL CYANOETHYLAMINO COMPOUNDS, METHOD OF MAKING AND METHOD OF USING THEREOF Merial, Inc. (US) 2016-11-02 EP disclosed
EP-2155699-B9 ARYLOAZOL-2-YL CYANOETHYLAMINO COMPOUNDS, METHOD OF MAKING AND METHOD OF USING THEREOF MERIAL INC (US) 2016-09-14 EP disclosed
EP-3050874-A1 ENANTIOMERIALLY ENRICHED ARYLOAZOL-2-YL CYANOETHYLAMINO PARACITICIDAL COMPOUNDS Merial, Inc. (US) 2016-08-03 EP disclosed
EP-2639228-B1 Aryloazol-2-yl cyanoethylamino compounds, method of making and method of using thereof MERIAL INC (US) 2016-07-13 EP disclosed
EP-2155699-B1 ARYLOAZOL-2-YL CYANOETHYLAMINO COMPOUNDS, METHOD OF MAKING AND METHOD OF USING THEREOF MERIAL INC (US) 2015-07-08 EP disclosed
US-8822689-B2 Aryloazol-2-yl cyanoethylamino compounds, method of making and method of using thereof MERIAL LIMITED (US) 2014-09-02 US disclosed
US-20140080862-A1 ARYLOAZOL-2-YL CYANOETHYLAMINO COMPOUNDS, METHOD OF MAKING AND METHOD OF USING THEREOF AVENTIS AGRICULTURE (FR) 2014-03-20 US disclosed
EP-2639228-A2 Aryloazol-2-yl cyanoethylamino compounds, method of making and method of using thereof Merial Limited (US) 2013-09-18 EP disclosed
US-8461176-B2 Enantiomerically enriched aryloazol-2-yl cyanoethylamino compounds, method of making and method of using thereof MERIAL LIMITED (US) 2013-06-11 US disclosed
US-8283475-B2 Aryloazol-2-yl cyanoethylamino compounds, method of making and method of using thereof MERIAL LIMITED (US) 2012-10-09 US disclosed
US-20120149750-A1 ARYLOAZOL-2-YL CYANOETHYLAMINO COMPOUNDS, METHOD OF MAKING AND METHOD OF USING THEREOF MERIAL, INC. 2012-06-14 US disclosed
US-8088801-B2 Aryloazol-2-yl cyanoethylamino compounds, method of making and method of using thereof MERIAL LIMITED (US) 2012-01-03 US disclosed
US-20100125089-A1 ENANTIOMERICALLY ENRICHED ARYLOAZOL-2-YL CYANOETHYLAMINO COMPOUNDS, METHOD OF MAKING AND METHOD OF USING THEREOF MERIAL, INC. 2010-05-20 US disclosed
US-20080312272-A1 ARYLOAZOL-2-YL CYANOETHYLAMINO COMPOUNDS, METHOD OF MAKING AND METHOD OF USING THEREOF MERIAL, INC. 2008-12-18 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-20120149750-A1 ARYLOAZOL-2-YL CYANOETHYLAMINO COMPOUNDS, METHOD OF MAKING AND METHOD OF USING THEREOF CYP4X1, CBR3, TYR HPGD 3406/4885ALDH1A1 1677/4885KDM4E 77/4885
US-20080312272-A1 ARYLOAZOL-2-YL CYANOETHYLAMINO COMPOUNDS, METHOD OF MAKING AND METHOD OF USING THEREOF CYP4X1, CBR3, TYR HPGD 3406/4885ALDH1A1 1677/4885KDM4E 77/4885
US-20100125089-A1 ENANTIOMERICALLY ENRICHED ARYLOAZOL-2-YL CYANOETHYLAMINO COMPOUNDS, METHOD OF MAKING AND METHOD OF USING THEREOF CYP4B1, NPY4R, CYP4X1 HPGD 3557/4885ALDH1A1 1144/4885KDM4E 38/4885
US-20140080862-A1 ARYLOAZOL-2-YL CYANOETHYLAMINO COMPOUNDS, METHOD OF MAKING AND METHOD OF USING THEREOF CYP4X1, CBR3, TYR HPGD 3406/4885ALDH1A1 1677/4885KDM4E 77/4885

“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.