SCHEMBL9899508

SCHEMBL9899508

CNc1cc(NC2CC(F)(F)C2)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTGES O14684 1/20 0.44
ALDH1A1 P00352 2/20 0.40
PKM P14618 1/20 0.38
HCAR3 P49019 4/20 0.36
TYK2 P29597 1/20 0.33
MITF O75030 1/20 0.33
POLB P06746 2/20 0.32
CDC25B P30305 1/20 0.32
GLA P06280 1/20 0.32
GAA P10253 1/20 0.32
MAPT P10636 1/20 0.32
IRAK4 Q9NWZ3 2/20 0.32
TDP1 Q9NUW8 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32

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
SCHEMBL9899506 1.00 PTGES (0.44) PTGESALDH1A1PKMHCAR3TYK2
SCHEMBL9944735 0.89 ALDH1A1 (0.42) PTGESALDH1A1PKMHCAR3TYK2
SCHEMBL9947086 0.89 ALDH1A1 (0.46) ALDH1A1HCAR3MITFPOLBCDC25B
SCHEMBL9899308 0.85 PTGES (0.46) PTGESTYK2IRAK4
SCHEMBL9899306 0.85 PTGES (0.46) PTGESTYK2IRAK4
SCHEMBL1727200 0.83 ALDH1A1 (0.45) PTGESALDH1A1HCAR3MITFPOLB
SCHEMBL1727199 0.83 ALDH1A1 (0.45) PTGESALDH1A1HCAR3MITFPOLB
SCHEMBL9897513 0.82 ALDH1A1 (0.49) PTGESALDH1A1MITFGAAMAPT
SCHEMBL9897509 0.82 ALDH1A1 (0.49) PTGESALDH1A1MITFGAAMAPT
SCHEMBL9899423 0.79 PTGES (0.46) PTGESALDH1A1POLBMAPT

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 3/4885ALDH1A1 126/4885PKM 953/4885

“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.