SCHEMBL17170665

SCHEMBL17170665

CC(C)C(=O)c1cn(-c2nccs2)c2ccccc12

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR3A P46098 5/20 0.57
ALDH1A1 P00352 3/20 0.48
TSHR P16473 1/20 0.45
PTGER1 P34995 3/20 0.44
TPSAB1 Q15661 1/20 0.43
LMNA P02545 1/20 0.41
HTT P42858 1/20 0.41
AHR P35869 1/20 0.39
KDM4E B2RXH2 2/20 0.39
GAA P10253 2/20 0.39
MAPT P10636 2/20 0.39
PKM P14618 2/20 0.39
NR4A2 P43354 1/20 0.39
G6PD P11413 1/20 0.39
MPI P34949 1/20 0.39
EP300 Q09472 1/20 0.39
KAT2A Q92830 1/20 0.39
KAT2B Q92831 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
SMN1; SMN2 Q16637 2/20 0.38

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
SCHEMBL17176389 0.86 HTR3A (0.57) HTR3AALDH1A1TPSAB1LMNAAHR
SCHEMBL15557575 0.84 HTR3A (0.55) HTR3AALDH1A1PTGER1TPSAB1AHR
SCHEMBL17170681 0.84 HTR3A (0.57) HTR3AALDH1A1PTGER1KDM4EHPGD
SCHEMBL15557316 0.82 NR4A2 (0.60) HTR3AALDH1A1TSHRLMNAKDM4E
SCHEMBL17170607 0.80 ALDH1A1 (0.53) HTR3AALDH1A1TSHRPTGER1LMNA
SCHEMBL15440779 0.78 HTR3A (0.54) HTR3AALDH1A1TSHRLMNAHTT
SCHEMBL15440770 0.76 HTR3A (0.54) HTR3AALDH1A1TSHRLMNAHTT
SCHEMBL17170686 0.76 HTR3A (0.56) HTR3AALDH1A1TSHRPTGER1LMNA
SCHEMBL17170683 0.76 HTR3A (0.56) HTR3AALDH1A1TSHRPTGER1LMNA
SCHEMBL17170733 0.76 NR4A2 (0.64) 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.