SCHEMBL9898442

SCHEMBL9898442

CNc1cc(N2CCC(C(F)(F)F)CC2)c(C(=O)NCCC(F)(F)F)cc1[N+](=O)[O-]

nearest known ligand 0.45

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
PTGES O14684 15/20 0.45
KMT2A Q03164 2/20 0.36
MAPT P10636 3/20 0.36
ALDH1A1 P00352 2/20 0.36
MEN1 O00255 1/20 0.36
TDP1 Q9NUW8 1/20 0.36

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
SCHEMBL9898530 0.89 PTGES (0.47) PTGESKMT2AMAPTALDH1A1TDP1
SCHEMBL9898794 0.85 PTGES (0.48) PTGES
SCHEMBL9898192 0.83 MAPT (0.43) KMT2AMAPTALDH1A1MEN1TDP1
SCHEMBL9899455 0.83 PTGES (0.45) PTGESKMT2AMAPTALDH1A1MEN1
SCHEMBL9899349 0.82 PTGES (0.43) PTGESALDH1A1
SCHEMBL9899352 0.82 PTGES (0.43) PTGESALDH1A1
SCHEMBL9899253 0.82 ALDH1A1 (0.44) KMT2AMAPTALDH1A1MEN1TDP1
SCHEMBL9945000 0.81 PTGES (0.40) PTGESKMT2AMAPTALDH1A1MEN1
SCHEMBL9944753 0.81 ALDH1A1 (0.39) PTGESKMT2AMAPTALDH1A1
SCHEMBL9944808 0.81 KMT2A (0.46) KMT2AMAPTALDH1A1MEN1TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8906914-B2 Ethylene diamine modulators of fatty acid hydrolase JANSSEN PHARMACEUTICA NV (BE) 2014-12-09 US disclosed
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-20120149696-A1 ETHYLENE DIAMINE MODULATORS OF FATTY ACID HYDROLASE JANSSEN PHARMACEUTICA NV (BE) 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 (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-20120149696-A1 ETHYLENE DIAMINE MODULATORS OF FATTY ACID HYDROLASE FAAH, FAAH2, APEH PTGES 69/4885KMT2A 966/4885MAPT 2208/4885
US-20120149676-A1 NOVEL COMPOUNDS PTGS1, PTGER1, PTGES PTGES 3/4885KMT2A 3376/4885MAPT 4336/4885

“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.