SCHEMBL2402433

SCHEMBL2402433

O=C(NCC1CC1)C1=NOC2(CCN(C(=O)c3ccc(SC(F)(F)F)cc3)CC2)C1

nearest known ligand 0.41

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CHRM4 P08173 1/20 0.41
HDAC4 P56524 2/20 0.36
HDAC6 Q9UBN7 2/20 0.36
ITGB3 P05106 3/20 0.36
ITGB1 P05556 3/20 0.36
ITGAV P06756 3/20 0.36
ITGA2B P08514 3/20 0.36
ITGA5 P08648 3/20 0.36
KMT2A Q03164 1/20 0.35
GPR119 Q8TDV5 1/20 0.35
NAMPT P43490 1/20 0.35
EPHX1 P07099 5/20 0.35
EPHX2 P34913 5/20 0.35
KDM1A O60341 1/20 0.35
RCOR1 Q9UKL0 1/20 0.35
SLC6A4 P31645 1/20 0.34
HRH3 Q9Y5N1 1/20 0.34
POLB P06746 1/20 0.34
MLYCD O95822 1/20 0.34

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
SCHEMBL2403421 0.88 EPHX2 (0.46) HDAC4HDAC6KMT2AEPHX1EPHX2
SCHEMBL2404620 0.86 NAMPT (0.48) KMT2ANAMPTEPHX2HRH3
SCHEMBL6413164 0.85 CHRM4 (0.37) CHRM4HDAC4HDAC6NAMPTEPHX1
SCHEMBL2581596 0.83 HPGD (0.39) CHRM4NAMPTEPHX1EPHX2
SCHEMBL6409614 0.83 EPHX2 (0.39) HDAC4HDAC6KMT2AGPR119EPHX1
SCHEMBL2401742 0.82 GPR183 (0.40) HDAC4HDAC6GPR119NAMPTEPHX2
SCHEMBL2405142 0.80 HDAC3 (0.47) HDAC4HDAC6ITGB3ITGB1ITGAV
SCHEMBL2402761 0.77 KMT2A (0.49) KMT2A
SCHEMBL2401228 0.76 HPGD (0.45) ITGB3ITGB1ITGAVITGA2BITGA5
SCHEMBL6411763 0.75 EPHX2 (0.38) CHRM4HDAC4HDAC6KMT2AEPHX1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8048890-B2 Analgesics; neuropathic pain; headaches; muscle relaxants; incontence; tinnitus; diarrhea; antiarrhythmia agents; antiischemic agents; antiinflammatory agents; antiulcer agents; antidepressants; antiepileptic agents GRUENENTHAL GMBH (DE) 2011-11-01 US claimed
EP-1401841-B1 SUBSTITUTED 1-OXA-2,8-DIAZA-SPIRO 4,5]DEC-2-ENE DERIVATIVES AS MEDICAMENTS FOR THE TREATMENT OF PAIN GRUENENTHAL GMBH (DE) 2005-08-24 EP claimed
US-20040192916-A1 Substituted 1-oxa-2,8-diaza-spiro[4,5]dec-2-ene derivatives and related treatment methods GRUENENTHAL GMBH (DE) 2004-09-30 US claimed
US-8557796-B2 Substituted 1-oxa-2,8-diaza-spiro [4,5] dec-2-ene derivatives and related treatment methods GRUENENTHAL GMBH (DE) 2013-10-15 US disclosed
US-8048890-B2 Analgesics; neuropathic pain; headaches; muscle relaxants; incontence; tinnitus; diarrhea; antiarrhythmia agents; antiischemic agents; antiinflammatory agents; antiulcer agents; antidepressants; antiepileptic agents GRUENENTHAL GMBH (DE) 2011-11-01 US disclosed
US-20110224172-A1 Substituted 1-Oxa-2,8-Diaza-Spiro [4,5] Dec-2-Ene Derivatives and Related Treatment Methods GRUENENTHAL GMBH (DE) 2011-09-15 US disclosed
US-20040192916-A1 Substituted 1-oxa-2,8-diaza-spiro[4,5]dec-2-ene derivatives and related treatment methods GRUENENTHAL GMBH (DE) 2004-09-30 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 (2 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-20040192916-A1 Substituted 1-oxa-2,8-diaza-spiro[4,5]dec-2-ene derivatives and related treatment methods SULT1E1, CYP4B1, CYP3A4 CHRM4 870/4885HDAC4 146/4885HDAC6 661/4885
US-20110224172-A1 Substituted 1-Oxa-2,8-Diaza-Spiro [4,5] Dec-2-Ene Derivatives and Related Treatment Methods SULT1E1, DECR1, CYP8B1 CHRM4 2530/4885HDAC4 923/4885HDAC6 420/4885

“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.