SCHEMBL1672017

SCHEMBL1672017

CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O)CC1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HTT P42858 3/20 1.00
ALDH1A1 P00352 10/20 0.79
SMN1; SMN2 Q16637 7/20 0.79
MAPT P10636 3/20 0.67
KMT2A Q03164 2/20 0.60
TDP1 Q9NUW8 1/20 0.56
LMNA P02545 3/20 0.55
POLB P06746 1/20 0.55
GAA P10253 1/20 0.55
HPGD P15428 1/20 0.54
MEN1 O00255 1/20 0.54
CTPS1 P17812 1/20 0.54

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
SCHEMBL1671812 0.88 HTT (0.79) HTTALDH1A1SMN1; SMN2MAPTKMT2A
SCHEMBL10732007 0.87 ALDH1A1 (0.77) HTTALDH1A1SMN1; SMN2MAPTKMT2A
SCHEMBL11161146 0.86 HTT (0.76) HTTALDH1A1SMN1; SMN2MAPTKMT2A
SCHEMBL11102314 0.86 HTT (0.76) HTTALDH1A1SMN1; SMN2MAPTKMT2A
SCHEMBL11108796 0.86 HTT (0.75) HTTALDH1A1SMN1; SMN2MAPTKMT2A
SCHEMBL11102744 0.85 ALDH1A1 (0.78) HTTALDH1A1SMN1; SMN2MAPTKMT2A
SCHEMBL10502203 0.85 ALDH1A1 (0.97) HTTALDH1A1SMN1; SMN2MAPTKMT2A
SCHEMBL11105710 0.84 HTT (0.73) HTTALDH1A1SMN1; SMN2MAPTKMT2A
SCHEMBL11161561 0.84 HTT (0.73) HTTALDH1A1SMN1; SMN2MAPTKMT2A
SCHEMBL1972566 0.84 ALDH1A1 (0.75) HTTALDH1A1SMN1; SMN2MAPTKMT2A

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-8951999-B2 Compounds OREXO AB (SE) 2015-02-10 US disclosed
US-8951999-B2 Compounds OREXO AB (SE) 2015-02-10 US disclosed
EP-2491007-B1 Inhibitors of the microsomal prostaglandin E2 synthase-1 BOEHRINGER INGELHEIM INT (DE) 2013-09-25 EP disclosed
EP-2491007-A1 INHIBITORS OF THE MICROSOMAL PROSTAGLANDIN E2 SYNTHASE-1 Boehringer Ingelheim International GmbH (DE) 2012-08-29 EP disclosed
US-20110263556-A1 New Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-10-27 US disclosed
US-20110263556-A1 New Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-10-27 US disclosed
WO-2011048004-A1 INHIBITORS OF THE MICROSOMAL PROSTAGLANDIN E2 SYNTHASE-1 BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-04-28 WO disclosed
EP-0063826-B1 2-AMINO-BENZOIC-ACID DERIVATIVES, THEIR PREPARATION AND THEIR USE AS MEDICINES OR INTERMEDIATES Dr. Karl Thomae GmbH (DE) 1984-12-05 EP disclosed
EP-0023569-B1 DERIVATIVES OF CARBOXYLIC ACIDS, THEIR PREPARATION AND MEDICAMENTS CONTAINING THEM Dr. Karl Thomae GmbH (DE) 1983-06-22 EP disclosed
EP-0063826-A2 2-Amino-benzoic-acid derivatives, their preparation and their use as medicines or intermediates Dr. Karl Thomae GmbH (DE) 1982-11-03 EP disclosed
EP-0023569-A1 Derivatives of carboxylic acids, their preparation and medicaments containing them Dr. Karl Thomae GmbH (DE) 1981-02-11 EP 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-20110263556-A1 New Compounds PTGES, PTGER1, PTGS1 HTT 4710/4885ALDH1A1 228/4885SMN1; SMN2 3540/4885

“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.