SCHEMBL9898485

SCHEMBL9898485

CC(C)(O)CNc1cc(N2CCOCC2)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1[N+](=O)[O-]

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTGES O14684 2/20 0.47
NPC1 O15118 2/20 0.46
POLB P06746 1/20 0.46
MAPT P10636 8/20 0.46
GAA P10253 1/20 0.46
ALDH1A1 P00352 5/20 0.45
LMNA P02545 2/20 0.45
GLA P06280 1/20 0.45
ABL1 P00519 1/20 0.44
KCNH2 Q12809 1/20 0.44
MAPK1 P28482 2/20 0.44
HTT P42858 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
PKM P14618 1/20 0.43

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
SCHEMBL9944805 0.88 ALDH1A1 (0.52) NPC1POLBMAPTALDH1A1LMNA
SCHEMBL9898727 0.87 PTGES (0.49) PTGESPOLBMAPTGAAALDH1A1
SCHEMBL9897866 0.83 MEN1 (0.48) NPC1POLBMAPTLMNAABL1
SCHEMBL9947024 0.79 PTGES (0.47) PTGESMAPTALDH1A1ABL1SMN1; SMN2
SCHEMBL9898483 0.79 MEN1 (0.41) SMN1; SMN2
SCHEMBL4254178 0.78 MAPT (0.65) NPC1MAPTGAAALDH1A1LMNA
SCHEMBL9945017 0.77 KMT2A (0.51) NPC1POLBMAPTALDH1A1LMNA
SCHEMBL9946856 0.77 MAPT (0.53) PTGESPOLBMAPTGAAALDH1A1
SCHEMBL9899286 0.76 PTGES (0.46) PTGESABL1SMN1; SMN2
SCHEMBL9899289 0.76 PTGES (0.46) PTGESABL1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8674113-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-03-18 US disclosed
US-8674113-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-03-18 US disclosed
US-20120149676-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 US disclosed
US-20120149676-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 US disclosed
WO-2012076673-A1 6-AMINO-2-PHENYLAMINO-1H-BENZIMIDAZOLE-5-CARBOXAMIDE- DERIVATIVES AND THEIR USE AS MICROSOMAL PROSTAGLANDIN E2 SYNTHASE-1 INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 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 (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-20120149676-A1 NOVEL COMPOUNDS PTGS1, PTGER1, PTGES PTGES 3/4885NPC1 1695/4885POLB 2315/4885

“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.