SCHEMBL17170604

SCHEMBL17170604

CC(C)C(=O)c1cn(CC(F)F)c2ccc(F)cc12

nearest known ligand 0.57

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
HTR3A P46098 10/20 0.57
ALDH1A1 P00352 1/20 0.48
PLA2G4A P47712 1/20 0.43
ICMT O60725 3/20 0.43
CNR1 P21554 3/20 0.42
CNR2 P34972 2/20 0.42
TSHR P16473 1/20 0.42
LMNA P02545 1/20 0.41
HTT P42858 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
SCHEMBL17885850 0.92 ICMT (0.51) HTR3AALDH1A1PLA2G4AICMTCNR1
SCHEMBL17885848 0.88 ALDH1A1 (0.49) HTR3AALDH1A1PLA2G4AICMTCNR1
SCHEMBL17176358 0.86 HTR3A (0.60) HTR3AICMTCNR1CNR2
SCHEMBL15557151 0.85 HTR3A (0.58) HTR3ACNR1CNR2
SCHEMBL17170585 0.84 HTR3A (0.58) HTR3AALDH1A1PLA2G4AICMTTSHR
SCHEMBL19969961 0.84 HTR3A (0.57) HTR3AICMTCNR1CNR2
SCHEMBL17170606 0.83 ALDH1A1 (0.68) HTR3AALDH1A1CNR1CNR2TSHR
SCHEMBL17170618 0.76 HTR3A (0.56) HTR3AALDH1A1
SCHEMBL17170593 0.76 HTR3A (0.56) HTR3AALDH1A1
SCHEMBL25742063 0.75 HTR3A (0.44) HTR3AALDH1A1CNR1CNR2TSHR

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 1649/4885PLA2G4A 3472/4885
US-20150291624-A1 5-HT3 RECEPTOR ANTAGONISTS HTR3A, HTR5A, HTR3B HTR3A 1/4885ALDH1A1 1649/4885PLA2G4A 3472/4885
US-20180072758-A1 5HT3 RECEPTOR ANTAGONISTS HTR3A, HTR3B, HTR5A HTR3A 1/4885ALDH1A1 1516/4885PLA2G4A 3542/4885

“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.