SCHEMBL3226841

SCHEMBL3226841

CN(C[C@@H](CC=O)c1ccc(F)cc1)C(=O)c1cc(Br)cc(Br)c1

nearest known ligand 0.37

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 1/20 0.37
AOC3 Q16853 1/20 0.33
NSD2 O96028 1/20 0.33
TACR2 P21452 3/20 0.32
HDAC6 Q9UBN7 1/20 0.32
MCHR1 Q99705 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
BCHE P06276 1/20 0.31
RAB9A P51151 1/20 0.31
KMT2A Q03164 1/20 0.31

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
SCHEMBL6002099 1.00 TACR1 (0.37) TACR1AOC3NSD2TACR2HDAC6
SCHEMBL27649466 0.92 TACR1 (0.34) TACR1AOC3NSD2TACR2HDAC6
SCHEMBL4262915 0.92 TACR1 (0.34) TACR1AOC3NSD2TACR2HDAC6
SCHEMBL4259182 0.90 TACR1 (0.49) TACR1HDAC6
SCHEMBL493659 0.90 TACR1 (0.49) TACR1HDAC6
SCHEMBL4256188 0.89 TACR1 (0.36) TACR1AOC3NSD2TACR2HDAC6
SCHEMBL4256181 0.86 TACR1 (0.37) TACR1AOC3NSD2TACR2BCHE
SCHEMBL6002625 0.86 TACR1 (0.37) TACR1AOC3NSD2TACR2BCHE
SCHEMBL5450480 0.84 TACR1 (0.38) TACR1AOC3NSD2TACR2
SCHEMBL5450475 0.84 TACR1 (0.38) TACR1AOC3NSD2TACR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1636221-B1 3-Heterocyclyl-Azetidine compounds useful as NK1/NK2 receptors antagonists ALBIREO AB (SE) 2009-08-12 EP claimed
US-7402581-B2 Azetidine compounds ALBIREO AB (SE) 2008-07-22 US claimed
US-20060172988-A1 Azetidine compounds ALBIREO AB (SE) 2006-08-03 US claimed
US-20100069346-A1 New Azetidine Derivatives as Neurokinin Receptor Antagonists for the Treatment of Gastrointestinal Diseases ALBIREO AB (SE) 2010-03-18 US disclosed
EP-1636221-B1 3-Heterocyclyl-Azetidine compounds useful as NK1/NK2 receptors antagonists ALBIREO AB (SE) 2009-08-12 EP disclosed
US-7402581-B2 Azetidine compounds ALBIREO AB (SE) 2008-07-22 US disclosed
US-7402581-B2 Azetidine compounds ALBIREO AB (SE) 2008-07-22 US disclosed
US-7402581-B2 Azetidine compounds ALBIREO AB (SE) 2008-07-22 US disclosed
US-20060172988-A1 Azetidine compounds ALBIREO AB (SE) 2006-08-03 US disclosed
EP-1636221-A2 NEW AZETIDINE COMPOUNDS AstraZeneca AB (SE) 2006-03-22 EP disclosed
WO-2004110344-A2 NEW AZETIDINE COMPOUNDS ASTRAZENECA AB (SE) 2004-12-23 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 (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-20100069346-A1 New Azetidine Derivatives as Neurokinin Receptor Antagonists for the Treatment of Gastrointestinal Diseases GIPR, HRH2, BDKRB2 TACR1 8/4885AOC3 963/4885NSD2 2090/4885
US-20060172988-A1 Azetidine compounds HRH2, HRH4, HRH1 TACR1 28/4885AOC3 23/4885NSD2 1582/4885

“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.