SCHEMBL3766497

SCHEMBL3766497

C=CCC(CN(C)C(=O)c1cc(Br)cc(C(F)(F)F)c1)c1ccc(F)cc1

nearest known ligand 0.48

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 4/20 0.48
GPBAR1 Q8TDU6 7/20 0.40
NOTUM Q6P988 1/20 0.39
CCR2 P41597 1/20 0.35
HDAC6 Q9UBN7 2/20 0.34
DDR1 Q08345 2/20 0.33
POLQ O75417 1/20 0.33
TRPA1 O75762 1/20 0.33
HDAC8 Q9BY41 1/20 0.33

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
SCHEMBL493651 1.00 TACR1 (0.48) TACR1GPBAR1NOTUMCCR2HDAC6
SCHEMBL4258143 0.93 TACR1 (0.56) TACR1GPBAR1CCR2
SCHEMBL493659 0.91 TACR1 (0.49) TACR1GPBAR1NOTUMCCR2HDAC6
SCHEMBL4259182 0.91 TACR1 (0.49) TACR1GPBAR1NOTUMCCR2HDAC6
SCHEMBL4256188 0.91 TACR1 (0.36) TACR1HDAC6
SCHEMBL6002205 0.86 TACR1 (0.33) TACR1HDAC6
SCHEMBL5457132 0.86 TACR1 (0.50) TACR1GPBAR1NOTUMCCR2DDR1
SCHEMBL4256852 0.86 TACR1 (0.33) TACR1HDAC6
SCHEMBL4264358 0.83 TACR1 (0.57) TACR1GPBAR1CCR2
SCHEMBL3226841 0.81 TACR1 (0.37) TACR1HDAC6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8288370-B2 Substituted azetidine compounds of formula (I) useful in the treatment of functional gastrointestinal disorders, IBS, and functional dyspepsia ALBIREO AB (SE) 2012-10-16 US disclosed
US-20100311713-A1 Novel Azetidine Compounds Useful in the Treatment of Functional Gastrointestinal Disorders, Ibs and Functional Dyspepsia ASTRAZENECA AB (SE) 2010-12-09 US disclosed
EP-2024354-A1 1- [ (4- [BENZOYL (METHYL) AMINO]-3- (PHENYL) BUTYL]AZETIDINE DERIVATIVES FOR THE TREATMENT OF GASTROINTESTINAL DISORDERS 1 Albireo AB (SE) 2009-02-18 EP disclosed
EP-1899318-A1 NEW AZETIDINE DERIVATIVES AS NEUROKININ RECEPTOR ANTAGONISTS FOR THE TREATMENT OF GASTROINTESTINAL DISEASES AstraZeneca AB (SE) 2008-03-19 EP disclosed
WO-2007136324-A1 1- [ (4- [BENZOYL (METHYL) AMINO] -3- (PHENYL) BUTYL] AZETIDINE DERIVATIVES FOR THE TREATMENT OF GASTROINTESTINAL DISORDERS 1 ALBIREO AB (SE) 2007-11-29 WO disclosed
WO-2006137791-A1 NEW AZETIDINE DERIVATIVES AS NEUROKININ RECEPTOR ANTAGONISTS FOR THE TREATMENT OF GASTROINTESTINAL DISEASES ASTRAZENECA AB (SE) 2006-12-28 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-20100311713-A1 Novel Azetidine Compounds Useful in the Treatment of Functional Gastrointestinal Disorders, Ibs and Functional Dyspepsia NISCH, BDKRB2, VIP TACR1 6/4885GPBAR1 186/4885NOTUM 3296/4885

“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.