SCHEMBL12663591

SCHEMBL12663591

O=[N+]([O-])c1ccc(CN2CCC3(CC2)OCCN3S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1

nearest known ligand 0.54

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.53
▸ KCNJ1 P48048 2/20 0.53
▸ LMNA P02545 1/20 0.53
▸ MAPT P10636 1/20 0.53
▸ SMN1; SMN2 Q16637 1/20 0.53
▸ L3MBTL1 Q9Y468 1/20 0.49
▸ KDM4E B2RXH2 1/20 0.48
▸ SIGMAR1 Q99720 3/20 0.45
▸ DRD2 P14416 1/20 0.43
▸ HTR2A P28223 1/20 0.43
▸ HTR2C P28335 1/20 0.43
▸ HTR2B P41595 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
SCHEMBL12622076 0.85 L3MBTL1 (0.52) ALDH1A1SMN1; SMN2L3MBTL1
SCHEMBL12663594 0.85 L3MBTL1 (0.52) ALDH1A1LMNAL3MBTL1
SCHEMBL12621844 0.84 L3MBTL1 (0.54) ALDH1A1LMNASMN1; SMN2L3MBTL1KDM4E
SCHEMBL13035959 0.82 HCRTR1 (0.58) ALDH1A1SMN1; SMN2L3MBTL1KDM4E
SCHEMBL12626207 0.82 L3MBTL1 (0.61) ALDH1A1LMNASMN1; SMN2L3MBTL1
SCHEMBL12626027 0.82 ALDH1A1 (0.49) ALDH1A1LMNAMAPTSMN1; SMN2L3MBTL1
SCHEMBL15426005 0.81 HCRTR1 (0.52) ALDH1A1L3MBTL1
SCHEMBL12621895 0.79 CA12 (0.55) ALDH1A1SMN1; SMN2L3MBTL1
SCHEMBL13035872 0.79 HCRTR1 (0.49) ALDH1A1L3MBTL1
SCHEMBL12626128 0.78 L3MBTL1 (0.47) ALDH1A1MAPTL3MBTL1

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-8580808-B2 Filamin A-binding anti-inflammatory analgesic Pain Therapeutic, Inc. (US) 2013-11-12 — — US disclosed
US-20110105484-A1 FILAMIN A-BINDING ANTI-INFLAMMATORY ANALGESIC PAIN THERAPEUTICS 2011-05-05 — — 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-20110105484-A1 FILAMIN A-BINDING ANTI-INFLAMMATORY ANALGESIC FLNA, FLNB, OPRK1 ALDH1A1 2702/4885KCNJ1 444/4885LMNA 216/4885

“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.

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