SCHEMBL9899136

SCHEMBL9899136

Nc1cc(N2CCC(F)CC2)c(C(=O)N[C@H]2CC[C@H](C(F)(F)F)CC2)cc1[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.44
ALDH1A1 P00352 3/20 0.43
PTGES O14684 7/20 0.42
MLNR O43193 1/20 0.41
ADRB2 P07550 1/20 0.41
CHRM1 P11229 1/20 0.41
DRD2 P14416 1/20 0.41
ADRA2B P18089 1/20 0.41
ADRA2C P18825 1/20 0.41
CHRM3 P20309 1/20 0.41
SLC6A2 P23975 1/20 0.41
HTR2A P28223 1/20 0.41
SLC6A4 P31645 1/20 0.41
HRH1 P35367 1/20 0.41
DRD3 P35462 1/20 0.41
OPRK1 P41145 1/20 0.41
HTR2B P41595 1/20 0.41
CHRNA4 P43681 1/20 0.41
HTR3A P46098 1/20 0.41
SLC6A3 Q01959 1/20 0.41

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
SCHEMBL9899139 1.00 POLB (0.44) POLBALDH1A1PTGESMLNRADRB2
SCHEMBL9944738 0.88 MAPT (0.48) POLBALDH1A1MLNRADRB2CHRM1
SCHEMBL9899166 0.88 PTGES (0.47) PTGES
SCHEMBL9899165 0.88 PTGES (0.47) PTGES
SCHEMBL9899775 0.83 ALDH1A1 (0.40) POLBALDH1A1PTGES
SCHEMBL9899780 0.83 ALDH1A1 (0.40) POLBALDH1A1PTGES
SCHEMBL10170837 0.82 ALDH1A1 (0.46) POLBALDH1A1PTGESMLNRADRB2
SCHEMBL11970152 0.82 ALDH1A1 (0.46) POLBALDH1A1PTGESMLNRADRB2
SCHEMBL3094643 0.81 ALDH1A1 (0.51) POLBALDH1A1MLNRADRB2CHRM1
SCHEMBL3094659 0.81 ALDH1A1 (0.51) POLBALDH1A1MLNRADRB2CHRM1

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 POLB 2315/4885ALDH1A1 126/4885PTGES 3/4885

“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.