SCHEMBL17170652

SCHEMBL17170652

CC(C)C(=O)c1cn([C@@H]2CCOC2)c2ccccc12

nearest known ligand 0.64

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HTR3A P46098 6/20 0.64
ALDH1A1 P00352 2/20 0.47
OPRM1 P35372 1/20 0.46
OPRD1 P41143 1/20 0.46
OPRK1 P41145 1/20 0.46
OPRL1 P41146 1/20 0.46
P2RX7 Q99572 7/20 0.45
IL1B P01584 4/20 0.45
CNR1 P21554 1/20 0.43
CNR2 P34972 1/20 0.43
KDM4E B2RXH2 1/20 0.43
MEN1 O00255 1/20 0.42
KMT2A Q03164 1/20 0.42
TSHR P16473 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
SCHEMBL17170661 1.00 HTR3A (0.64) HTR3AALDH1A1OPRM1OPRD1OPRK1
SCHEMBL17170605 1.00 HTR3A (0.64) HTR3AALDH1A1OPRM1OPRD1OPRK1
SCHEMBL17176610 0.86 HTR3A (0.64) HTR3AOPRM1OPRD1OPRK1OPRL1
SCHEMBL17176483 0.86 HTR3A (0.64) HTR3AOPRM1OPRD1OPRK1OPRL1
SCHEMBL17176635 0.86 HTR3A (0.64) HTR3AOPRM1OPRD1OPRK1OPRL1
SCHEMBL17170651 0.84 HTR3A (0.66) HTR3ACNR1CNR2
SCHEMBL17170587 0.84 HTR3A (0.66) HTR3ACNR1CNR2
SCHEMBL17170614 0.84 HTR3A (0.66) HTR3ACNR1CNR2
SCHEMBL19068183 0.83 HTR3A (0.61) HTR3AOPRM1OPRD1OPRK1OPRL1
SCHEMBL17163716 0.78 HTR3A (1.00) HTR3A

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-20180072758-A1 5HT3 RECEPTOR ANTAGONISTS TAKEDA CALIFORNIA, INC. 2018-03-15 US disclosed
US-20180072758-A1 5HT3 RECEPTOR ANTAGONISTS TAKEDA CALIFORNIA, INC. 2018-03-15 US disclosed
US-9695195-B2 5-HT3 receptor antagonists TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2017-07-04 US disclosed
US-9695195-B2 5-HT3 receptor antagonists TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2017-07-04 US disclosed
US-20160185801-A1 5-HT3 RECEPTOR ANTAGONISTS TAKEDA PHARMACEUTICAL (JP) 2016-06-30 US disclosed
US-9303045-B2 5-HT3 receptor antagonists TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2016-04-05 US disclosed
US-20150291624-A1 5-HT3 RECEPTOR ANTAGONISTS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2015-10-15 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 (3 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-20160185801-A1 5-HT3 RECEPTOR ANTAGONISTS HTR3A, HTR5A, HTR3B HTR3A 1/4885ALDH1A1 1649/4885OPRM1 20/4885
US-20150291624-A1 5-HT3 RECEPTOR ANTAGONISTS HTR3A, HTR5A, HTR3B HTR3A 1/4885ALDH1A1 1649/4885OPRM1 20/4885
US-20180072758-A1 5HT3 RECEPTOR ANTAGONISTS HTR3A, HTR3B, HTR5A HTR3A 1/4885ALDH1A1 1516/4885OPRM1 20/4885

“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.