SCHEMBL945131

SCHEMBL945131

CCOC(=O)Cc1c(OC)cccc1[N+](=O)[O-]

nearest known ligand 0.50

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.50
TDP1 Q9NUW8 2/20 0.50
RAB9A P51151 1/20 0.46
L3MBTL1 Q9Y468 2/20 0.46
KDM4E B2RXH2 1/20 0.44
MAPT P10636 1/20 0.43
MAPK1 P28482 1/20 0.43
TNF P01375 1/20 0.42
TSHR P16473 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
AR P10275 1/20 0.41

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
SCHEMBL6710931 0.90 ALDH1A1 (0.49) ALDH1A1TDP1RAB9AL3MBTL1KDM4E
SCHEMBL7524992 0.89 MAPK1 (0.47) ALDH1A1TDP1RAB9AL3MBTL1KDM4E
SCHEMBL1126997 0.84 ALDH1A1 (0.57) ALDH1A1TDP1RAB9AL3MBTL1MAPT
SCHEMBL1126993 0.84 ALDH1A1 (0.57) ALDH1A1TDP1RAB9AL3MBTL1MAPT
SCHEMBL18277350 0.84 TSHR (0.50) ALDH1A1RAB9AL3MBTL1KDM4EMAPT
SCHEMBL8575821 0.83 ALDH1A1 (0.56) ALDH1A1TDP1RAB9AL3MBTL1MAPT
SCHEMBL11372289 0.83 RAB9A (0.52) ALDH1A1RAB9AL3MBTL1KDM4EMAPT
SCHEMBL8579968 0.82 L3MBTL1 (0.44) ALDH1A1TDP1RAB9AL3MBTL1KDM4E
SCHEMBL8579963 0.82 L3MBTL1 (0.44) ALDH1A1TDP1RAB9AL3MBTL1KDM4E
SCHEMBL10555685 0.80 ALDH1A1 (0.44) ALDH1A1RAB9AL3MBTL1KDM4EMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2334684-B1 PYRAZOLOPYRIMIDINES AND THEIR USE FOR THE TREATMENT OF CNS DISORDERS BOEHRINGER INGELHEIM INT (DE) 2017-08-02 EP disclosed
US-9452168-B2 Pyrrole antifungal agents F2G LTD (GB) 2016-09-27 US disclosed
EP-2300478-B1 1-HETEROCYCLYL-1,5-DIHYDRO-PYRAZOLO[3,4-D]PYRIMIDIN-4-ONE DERIVATIVES AND THEIR USE AS PDE9A MODULATORS BOEHRINGER INGELHEIM INT (DE) 2016-03-23 EP disclosed
US-20150238500-A1 PYRROLE ANTIFUNGAL AGENTS F2G LTD (GB) 2015-08-27 US disclosed
US-9102679-B2 Compounds for the treatment of CNS disorders BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-08-11 US disclosed
US-9102679-B2 Compounds for the treatment of CNS disorders BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-08-11 US disclosed
US-9096603-B2 1-heterocyclyl-1,5-dihydro-pyrazolo[3,4-D] pyrimidin-4-one derivatives and their use as PDE9A modulators BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-08-04 US disclosed
US-9096603-B2 1-heterocyclyl-1,5-dihydro-pyrazolo[3,4-D] pyrimidin-4-one derivatives and their use as PDE9A modulators BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-08-04 US disclosed
US-9079905-B2 Compounds for the treatment of CNS disorders BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-07-14 US disclosed
US-9079905-B2 Compounds for the treatment of CNS disorders BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-07-14 US disclosed
US-20110082137-A1 NEW COMPOUNDS FOR THE TREATMENT OF CNS DISORDERS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-04-07 US disclosed
EP-2283006-A1 PYRROLE ANTIFUNGAL AGENTS F2G Limited (GB) 2011-02-16 EP disclosed
US-20110009390-A1 2-OXO-2- (2-PHENYL-5,6,7,8-TETRAHYDRO-INDOLIZIN-3-YL) -ACETAMIDE DERIVATIVES AND RELATED COMPOUNDS AS ANTIFUNGAL AGENTS F2G LIMITED (GB) 2011-01-13 US disclosed
EP-2173749-B1 2-OXO-2- (2-PHENYL-5,6,7,8-TETRAHYDRO-INDOLIZIN-3-YL) -ACETAMIDE DERIVATIVES AND RELATED COMPOUNDS AS ANTIFUNGAL AGENTS F2G LTD (GB) 2011-01-12 EP disclosed
WO-2010112437-A1 1-HETEROCYCLYL-1, 5-DIHYDRO-PYRAZOLO [3, 4-D] PYRIMIDIN-4-ONE DERIVATIVES AND THEIR USE AS PDE9A MODULATORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-10-07 WO disclosed
EP-2173749-A1 2-OXO-2- (2-PHENYL-5,6,7,8-TETRAHYDRO-INDOLIZIN-3-YL) -ACETAMIDE DERIVATIVES AND RELATED COMPOUNDS AS ANTIFUNGAL AGENTS F2G Limited (GB) 2010-04-14 EP disclosed
WO-2010026214-A1 PYRAZOLOPYRIMIDINES AND THEIR USE FOR THE TREATMENT OF CNS DISORDERS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-03-11 WO disclosed
WO-2009130481-A1 PYRROLE ANTIFUNGAL AGENTS F2G LTD (GB) 2009-10-29 WO disclosed
WO-2009121919-A1 1-HETEROCYCLYL-1,5-DIHYDRO-PYRAZOLO[3,4-D] PYRIMIDIN-4-ONE DERIVATIVES AND THEIR USE AS PDE9A MODULATORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-10-08 WO disclosed
WO-2008145963-A1 2-OXO-2- (2-PHENYL-5,6,7,8-TETRAHYDRO-INDOLIZIN-3-YL) -ACETAMIDE DERIVATIVES AND RELATED COMPOUNDS AS ANTIFUNGAL AGENTS F2G LIMITED (GB) 2008-12-04 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 (3 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-20110082137-A1 NEW COMPOUNDS FOR THE TREATMENT OF CNS DISORDERS CHRM1, CHRM2, CHRM5 ALDH1A1 1235/4885TDP1 939/4885RAB9A 2535/4885
US-20150238500-A1 PYRROLE ANTIFUNGAL AGENTS FOXM1, PYCR1, ARG1 ALDH1A1 219/4885TDP1 903/4885RAB9A 729/4885
US-20110009390-A1 2-OXO-2- (2-PHENYL-5,6,7,8-TETRAHYDRO-INDOLIZIN-3-YL) -ACETAMIDE DERIVATIVES AND RELATED COMPOUNDS AS ANTIFUNGAL AGENTS NAT1, FOXM1, CYP51A1 ALDH1A1 124/4885TDP1 2674/4885RAB9A 2441/4885

“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.