Sugi Predict

Sugi Predict / Compounds / SCHEMBL5117898

SCHEMBL5117898

SCHEMBL5117898

COc1ccc(CNC(=O)N2CCC3(CC2)CC(c2ccc(C(F)(F)F)cc2)=NO3)cc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TP53 P04637 2/20 0.47
▸ PRKAB2 O43741 2/20 0.45
▸ PRKAG1 P54619 2/20 0.45
▸ PRKAA2 P54646 2/20 0.45
▸ PRKAA1 Q13131 2/20 0.45
▸ PRKAG3 Q9UGI9 2/20 0.45
▸ PRKAG2 Q9UGJ0 2/20 0.45
▸ PRKAB1 Q9Y478 2/20 0.45
▸ LMNA P02545 2/20 0.43
▸ CYP2D6 P10635 2/20 0.43
▸ CYP1A2 P05177 1/20 0.43
▸ ALDH1A1 P00352 2/20 0.42
▸ MEN1 O00255 1/20 0.42
▸ KMT2A Q03164 1/20 0.42
▸ P2RY12 Q9H244 1/20 0.42
▸ PKM P14618 1/20 0.42
▸ KIT P10721 1/20 0.41
▸ NAMPT P43490 1/20 0.41
▸ CACNA1G O43497 1/20 0.41
▸ KCNH2 Q12809 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
SCHEMBL5121783 0.92 KMT2A (0.47) LMNACYP2D6CYP1A2ALDH1A1MEN1
SCHEMBL5129644 0.90 KMT2A (0.49) ALDH1A1MEN1KMT2AP2RY12NAMPT
SCHEMBL5123774 0.89 PKM (0.53) LMNACYP2D6CYP1A2ALDH1A1MEN1
SCHEMBL5124256 0.88 KMT2A (0.51) LMNACYP2D6CYP1A2ALDH1A1KMT2A
SCHEMBL5125949 0.88 KMT2A (0.45) TP53MEN1KMT2ARORC
SCHEMBL5128772 0.88 PKM (0.50) LMNACYP2D6CYP1A2ALDH1A1MEN1
SCHEMBL5015824 0.88 TP53 (0.46) TP53LMNACYP2D6CYP1A2ALDH1A1
SCHEMBL5124280 0.86 CYP3A4 (0.55) PRKAB2PRKAG1PRKAA2PRKAA1PRKAG3
SCHEMBL5117500 0.85 ALDH1A1 (0.55) LMNACYP2D6CYP1A2ALDH1A1KMT2A
SCHEMBL5011540 0.83 ALDH1A1 (0.47) LMNACYP2D6CYP1A2ALDH1A1MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1888596-B1 SUBSTITUTED SPIRO COMPOUNDS AND THEIR USE FOR PRODUCING PAIN-RELIEF MEDICAMENTS GRUENENTHAL GMBH (DE) 2014-10-22 — — EP claimed
US-8772307-B2 Substituted spiro compounds and their use for producing pain-relief medicaments GRUENENTHAL GMBH (DE) 2014-07-08 — — US claimed
US-20080269271-A1 Analgesics; antidepressants; neurodegenerative diseases; antiepileptic agents; cognition activators; antitussive agents; incotinence; irritable bowel syndrome; stroke; vision defects; antiinflammatory agents; skin disorders; diarrhea; eating disorders GRUENENTHAL GMBH (DE) 2008-10-30 — — US claimed
US-20080269271-A1 Analgesics; antidepressants; neurodegenerative diseases; antiepileptic agents; cognition activators; antitussive agents; incotinence; irritable bowel syndrome; stroke; vision defects; antiinflammatory agents; skin disorders; diarrhea; eating disorders GRUENENTHAL GMBH (DE) 2008-10-30 — — 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-20080269271-A1 Analgesics; antidepressants; neurodegenerative diseases; antiepileptic agents; cognition activators; antitussive agents; incotinence; irritable bowel syndrome; stroke; vision defects; antiinflammatory agents; skin disorders; diarrhea; eating disorders INA, SCN1A, SI TP53 4483/4885PRKAB2 2791/4885PRKAG1 2467/4885

“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.