SCHEMBL17170656

SCHEMBL17170656

CC(C)C(=O)c1c2n(c3ccccc13)CCCCO2

nearest known ligand 0.59

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HTR3A P46098 4/20 0.59
HTR4 Q13639 14/20 0.53
KCNH2 Q12809 2/20 0.47
CHRM2 P08172 1/20 0.43
ADRA2B P18089 1/20 0.43
HRH2 P25021 1/20 0.43
HTR1D P28221 1/20 0.43
HTR2A P28223 1/20 0.43
HRH1 P35367 1/20 0.43
HTR2B P41595 1/20 0.43
SIGMAR1 Q99720 1/20 0.43

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
SCHEMBL17170659 0.97 HTR3A (0.57) HTR3AHTR4KCNH2CHRM2ADRA2B
SCHEMBL17170595 0.91 HTR3A (0.57) HTR3AHTR4KCNH2
SCHEMBL17176553 0.85 HTR3A (0.59) HTR3AHTR4KCNH2CHRM2ADRA2B
SCHEMBL5793974 0.82 HTR3A (0.58) HTR3AHTR4KCNH2CHRM2ADRA2B
SCHEMBL19068179 0.82 HTR3A (0.56) HTR3AHTR4KCNH2CHRM2ADRA2B
SCHEMBL7107763 0.81 HTR4 (0.56) HTR3AHTR4KCNH2
SCHEMBL3157359 0.79 HTR3A (0.64) HTR3AHTR4KCNH2CHRM2ADRA2B
SCHEMBL17176581 0.75 HTR3A (0.57) HTR3AHTR4KCNH2
SCHEMBL17163659 0.75 HTR3A (1.00) HTR3AHTR4KCNH2
SCHEMBL17163661 0.75 HTR3A (1.00) HTR3AHTR4KCNH2

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-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-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 1/4885HTR4 14/4885KCNH2 1156/4885
US-20150291624-A1 5-HT3 RECEPTOR ANTAGONISTS HTR3A, HTR5A, HTR3B HTR3A 1/4885HTR4 14/4885KCNH2 1156/4885
US-20180072758-A1 5HT3 RECEPTOR ANTAGONISTS HTR3A, HTR3B, HTR5A HTR3A 1/4885HTR4 12/4885KCNH2 1086/4885

“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.