SCHEMBL9945000

SCHEMBL9945000

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

nearest known ligand 0.40

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PTGES O14684 2/20 0.40
SERPINE1 P05121 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.37
ALDH1A1 P00352 3/20 0.37
MAPT P10636 8/20 0.37
KMT2A Q03164 3/20 0.37
MEN1 O00255 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
CYP1A2 P05177 1/20 0.37
CYP3A4 P08684 1/20 0.37
CYP2D6 P10635 1/20 0.37
CYP2C9 P11712 1/20 0.37
CYP2C19 P33261 1/20 0.37
GPR174 Q9BXC1 1/20 0.37
MAPK1 P28482 2/20 0.35

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
SCHEMBL9944998 0.90 MAPT (0.47) SMN1; SMN2ALDH1A1MAPTKMT2AMEN1
SCHEMBL9944820 0.88 ALDH1A1 (0.39) ALDH1A1MAPTKMT2ACYP1A2CYP3A4
SCHEMBL9899455 0.87 PTGES (0.45) PTGESSERPINE1SMN1; SMN2ALDH1A1MAPT
SCHEMBL9944992 0.84 PTGES (0.40) PTGESALDH1A1MAPT
SCHEMBL9898442 0.81 PTGES (0.45) PTGESALDH1A1MAPTKMT2AMEN1
SCHEMBL9944753 0.80 ALDH1A1 (0.39) PTGESSMN1; SMN2ALDH1A1MAPTKMT2A
SCHEMBL9944846 0.80 KMT2A (0.47) SMN1; SMN2ALDH1A1MAPTKMT2AMEN1
SCHEMBL9944825 0.79 POLB (0.44) SMN1; SMN2ALDH1A1MAPTKMT2AMEN1
SCHEMBL9946780 0.79 PTGES (0.44) PTGESALDH1A1MAPT
SCHEMBL9945035 0.78 L3MBTL1 (0.54) SMN1; SMN2ALDH1A1MAPTKMT2AMEN1

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 2 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-20120149676-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 US 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 3/4885SERPINE1 792/4885SMN1; SMN2 4246/4885

“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.