SCHEMBL1936804

SCHEMBL1936804

COc1c(CN(C)C)cc(C(C)(C)C)cc1[N+](=O)[O-]

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2C19 P33261 3/20 0.50
ALDH1A1 P00352 5/20 0.43
TSHR P16473 3/20 0.43
TDP1 Q9NUW8 2/20 0.43
MAPK1 P28482 3/20 0.40
HTT P42858 2/20 0.40
ALOX15 P16050 1/20 0.40
CYP1A2 P05177 2/20 0.39
TPMT P51580 1/20 0.37
CYP2D6 P10635 3/20 0.36
GPR35 Q9HC97 1/20 0.36
CYP2C9 P11712 1/20 0.35
HIF1A Q16665 1/20 0.35
SLC6A4 P31645 1/20 0.34
MEN1 O00255 2/20 0.33
KMT2A Q03164 2/20 0.33
CYP3A4 P08684 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
HSP90AA1 P07900 1/20 0.33
HSP90AB1 P08238 1/20 0.33

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
SCHEMBL1404550 0.89 ALDH1A1 (0.39) CYP2C19ALDH1A1TSHRTDP1MAPK1
SCHEMBL10320748 0.83 ALDH1A1 (0.44) ALDH1A1TSHRTDP1MAPK1HTT
SCHEMBL16829353 0.83 ALDH1A1 (0.44) ALDH1A1TSHRTDP1MAPK1HTT
SCHEMBL689050 0.83 ALDH1A1 (0.44) CYP2C19ALDH1A1TSHRTDP1MAPK1
SCHEMBL689862 0.82 ALDH1A1 (0.54) ALDH1A1TSHRTDP1MAPK1HTT
SCHEMBL689639 0.81 ALDH1A1 (0.43) ALDH1A1TSHRTDP1MAPK1HTT
SCHEMBL16829431 0.80 ALDH1A1 (0.40) CYP2C19ALDH1A1TSHRTDP1MAPK1
SCHEMBL15828733 0.80 CYP2C19 (0.53) CYP2C19ALDH1A1TSHRTDP1MAPK1
SCHEMBL689741 0.80 ALDH1A1 (0.42) ALDH1A1TSHRTDP1TPMTGPR35
SCHEMBL689584 0.80 ALDH1A1 (0.42) ALDH1A1TSHRTDP1MAPK1HTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8946438-B2 Benzamides, production thereof, and use thereof as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-02-03 US disclosed
US-8946438-B2 Benzamides, production thereof, and use thereof as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-02-03 US disclosed
US-20140187539-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-07-03 US disclosed
US-20140187539-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-07-03 US disclosed
US-8735579-B2 Benzamides, production thereof, and use thereof as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-05-27 US disclosed
US-8735579-B2 Benzamides, production thereof, and use thereof as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-05-27 US disclosed
EP-2331506-B1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INT (DE) 2013-07-03 EP disclosed
US-20120108572-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-05-03 US disclosed
US-20120108572-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-05-03 US disclosed
EP-2331506-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS Boehringer Ingelheim International GmbH (DE) 2011-06-15 EP disclosed
WO-2010026095-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-03-11 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 (2 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-20140187539-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS HRH2, HRH1, HRH4 CYP2C19 139/4885ALDH1A1 500/4885TSHR 2391/4885
US-20120108572-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS HRH2, HRH1, HRH4 CYP2C19 139/4885ALDH1A1 500/4885TSHR 2391/4885

“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.