SCHEMBL17170663

SCHEMBL17170663

CC(C)C(=O)c1cn(-c2cccnn2)c2ccccc12

nearest known ligand 0.56

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
HTR3A P46098 11/20 0.56
ALDH1A1 P00352 2/20 0.49
TSHR P16473 1/20 0.46
LMNA P02545 1/20 0.42
HTT P42858 1/20 0.42
NR4A2 P43354 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
PDE4A P27815 1/20 0.37
KCNH2 Q12809 1/20 0.37

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
SCHEMBL17176525 0.85 HTR3A (0.56) HTR3AALDH1A1TSHRLMNAHTT
SCHEMBL15440779 0.84 HTR3A (0.54) HTR3AALDH1A1TSHRLMNAHTT
SCHEMBL15557097 0.84 HTR3A (0.54) HTR3AALDH1A1LMNANR4A2
SCHEMBL17170724 0.82 ALDH1A1 (0.49) HTR3AALDH1A1TSHRLMNAHTT
SCHEMBL17170677 0.81 HTR3A (0.56) HTR3AALDH1A1TSHRLMNAHTT
SCHEMBL17170607 0.79 ALDH1A1 (0.53) HTR3AALDH1A1TSHRLMNAHTT
SCHEMBL17170671 0.79 HTR3A (0.57) HTR3AALDH1A1TSHRLMNAHTT
SCHEMBL15440909 0.79 HTR3A (0.57) HTR3AALDH1A1TSHRLMNAHTT
SCHEMBL15440776 0.78 HTR3A (0.55) HTR3AALDH1A1TSHRLMNAHTT
SCHEMBL15440770 0.77 HTR3A (0.54) HTR3AALDH1A1TSHRLMNAHTT

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 1649/4885TSHR 313/4885
US-20150291624-A1 5-HT3 RECEPTOR ANTAGONISTS HTR3A, HTR5A, HTR3B HTR3A 1/4885ALDH1A1 1649/4885TSHR 313/4885
US-20180072758-A1 5HT3 RECEPTOR ANTAGONISTS HTR3A, HTR3B, HTR5A HTR3A 1/4885ALDH1A1 1516/4885TSHR 289/4885

“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.