SCHEMBL194253

SCHEMBL194253

COc1cccc(CN)c1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 6/20 0.49
ALDH1A1 P00352 4/20 0.49
HPGD P15428 1/20 0.47
L3MBTL1 Q9Y468 3/20 0.46
KDM4E B2RXH2 2/20 0.46
POLB P06746 1/20 0.46
CTDSP1 Q9GZU7 1/20 0.46
TAAR1 Q96RJ0 1/20 0.44
MEN1 O00255 3/20 0.41
KMT2A Q03164 3/20 0.41
HTT P42858 1/20 0.41
MAPT P10636 4/20 0.41
CYP1A2 P05177 1/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2C19 P33261 1/20 0.41
IDO1 P14902 1/20 0.41
HTR1A P08908 1/20 0.40
ADRA1D P25100 1/20 0.40
ADRA1A P35348 1/20 0.40

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
SCHEMBL8504212 0.87 TAAR1 (0.59) TDP1ALDH1A1HPGDL3MBTL1KDM4E
SCHEMBL8217655 0.86 ALDH1A1 (0.52) TDP1ALDH1A1HPGDL3MBTL1KDM4E
SCHEMBL18138416 0.84 ALDH1A1 (0.50) TDP1ALDH1A1HPGDL3MBTL1KDM4E
SCHEMBL27946152 0.83 ALDH1A1 (0.49) TDP1ALDH1A1HPGDL3MBTL1KDM4E
SCHEMBL8432682 0.83 ALDH1A1 (0.49) TDP1ALDH1A1HPGDL3MBTL1KDM4E
SCHEMBL6967217 0.83 ALDH1A1 (0.53) TDP1ALDH1A1HPGDL3MBTL1KDM4E
SCHEMBL16154026 0.83 HPGD (0.50) TDP1ALDH1A1HPGDL3MBTL1KDM4E
SCHEMBL13181024 0.81 ALDH1A1 (0.47) TDP1ALDH1A1HPGDL3MBTL1KDM4E
SCHEMBL1961457 0.81 TDP1 (0.63) TDP1ALDH1A1HPGDL3MBTL1KDM4E
SCHEMBL1882600 0.80 TDP1 (0.47) TDP1ALDH1A1L3MBTL1KDM4EPOLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2400961-B1 MEDICINE COMBINATIONS CONTAINING PDE4 INHIBITORS AND NSAIDS BOEHRINGER INGELHEIM INT (DE) 2017-11-22 EP disclosed
EP-2205609-B1 HETEROCYCLE SUBSTITUTED PIPERAZINO DIHYDROTHIENO PYRIMIDINES BOEHRINGER INGELHEIM INT (DE) 2017-03-29 EP disclosed
US-9115142-B2 Heterocycle-substituted piperazino-dihydrothienopyrimidines BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-08-25 US disclosed
US-8877758-B2 Combinations of medicaments, containing PDE4-inhibitors and EP4-receptor-antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-11-04 US disclosed
US-8759326-B2 Drug combinations containing PDE4 inhibitors and NSAIDs BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-06-24 US disclosed
US-20140107103-A1 HETEROCYCLE-SUBSTITUTED PIPERAZINO-DIHYDROTHIENOPYRIMIDINES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-04-17 US disclosed
US-20140031343-A1 DRUG COMBINATIONS CONTAINING PDE4 INHIBITORS AND NSAIDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-01-30 US disclosed
US-8637519-B2 Heterocycle-substituted piperazino-dihydrothienopyrimidines BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-01-28 US disclosed
US-8592400-B2 Drug combinations containing PDE4 inhibitors and NSAIDs BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-11-26 US disclosed
US-20130237527-A1 COMBINATIONS OF MEDICAMENTS, CONTAINING PDE4-INHIBITORS AND EP4-RECEPTOR-ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-09-12 US disclosed
EP-2555773-A1 COMBINATIONS OF MEDICAMENTS, CONTAINING PDE4 INHIBITORS AND EP4 RECEPTOR ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2013-02-13 EP disclosed
US-20120028932-A1 DRUG COMBINATIONS CONTAINING PDE4 INHIBITORS AND NSAIDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-02-02 US disclosed
EP-2400961-A1 DRUG COMBINATIONS CONTAINING PDE4 INHIBITORS AND NSAIDS Boehringer Ingelheim International GmbH (DE) 2012-01-04 EP disclosed
WO-2011124524-A1 COMBINATIONS OF MEDICAMENTS, CONTAINING PDE4 INHIBITORS AND EP4 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-10-13 WO disclosed
US-20100305102-A1 HETEROCYCLE-SUBSTITUTED PIPERAZINO-DIHYDROTHIENOPYRIMIDINES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-12-02 US disclosed
WO-2010097332-A1 DRUG COMBINATIONS CONTAINING PDE4 INHIBITORS AND NSAIDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-02 WO disclosed
EP-2205609-A2 HETEROCYCLE-SUBSTITUTED PIPERAZINO-DIHYDROTHIENOPYRIMIDINES Boehringer Ingelheim International GmbH (DE) 2010-07-14 EP disclosed
WO-2009050242-A2 HETEROCYCLE-SUBSTITUTED PIPERAZINO-DIHYDROTHIENOPYRIMIDINES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-04-23 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 (5 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-20140031343-A1 DRUG COMBINATIONS CONTAINING PDE4 INHIBITORS AND NSAIDS PTGER4, PDE4A, PDE12 TDP1 1720/4885ALDH1A1 842/4885HPGD 79/4885
US-20100305102-A1 HETEROCYCLE-SUBSTITUTED PIPERAZINO-DIHYDROTHIENOPYRIMIDINES SULT2A1, DPYD, HRH2 TDP1 2237/4885ALDH1A1 440/4885HPGD 110/4885
US-20140107103-A1 HETEROCYCLE-SUBSTITUTED PIPERAZINO-DIHYDROTHIENOPYRIMIDINES HRH2, HRH1, HRH4 TDP1 2672/4885ALDH1A1 503/4885HPGD 83/4885
US-20130237527-A1 COMBINATIONS OF MEDICAMENTS, CONTAINING PDE4-INHIBITORS AND EP4-RECEPTOR-ANTAGONISTS PTGER4, PTGER1, PTGER3 TDP1 3722/4885ALDH1A1 1534/4885HPGD 198/4885
US-20120028932-A1 DRUG COMBINATIONS CONTAINING PDE4 INHIBITORS AND NSAIDS PTGER4, PDE4A, PDE3B TDP1 2175/4885ALDH1A1 812/4885HPGD 79/4885

“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.