SCHEMBL17176358

SCHEMBL17176358

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

nearest known ligand 0.60

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
HTR3A P46098 11/20 0.60
POLB P06746 1/20 0.51
KAT2B Q92831 1/20 0.49
KCNH2 Q12809 1/20 0.47
NPC1 O15118 1/20 0.45
RAB9A P51151 1/20 0.45
NOD2 Q9HC29 1/20 0.45
ICMT O60725 1/20 0.44
CNR1 P21554 3/20 0.44
CNR2 P34972 2/20 0.44

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
SCHEMBL15557151 0.87 HTR3A (0.58) HTR3ACNR1CNR2
SCHEMBL17170604 0.86 HTR3A (0.57) HTR3AICMTCNR1CNR2
SCHEMBL19969961 0.86 HTR3A (0.57) HTR3AKCNH2ICMTCNR1CNR2
SCHEMBL17176355 0.84 POLB (0.52) HTR3APOLBKCNH2NPC1RAB9A
SCHEMBL17176357 0.82 KAT2B (0.70) HTR3APOLBKAT2BNPC1RAB9A
SCHEMBL17176243 0.82 HTR3A (0.58) HTR3APOLBKCNH2NPC1RAB9A
SCHEMBL24182183 0.81 CNR2 (0.47) HTR3APOLBKAT2BKCNH2NPC1
SCHEMBL17885850 0.78 ICMT (0.51) HTR3AICMTCNR1CNR2
SCHEMBL30564140 0.78 SMN1; SMN2 (0.56) HTR3APOLBICMTCNR1CNR2
SCHEMBL7275971 0.77 KDM4E (0.55) POLBKCNH2NPC1RAB9A

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 5 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-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 1/4885POLB 3362/4885KAT2B 3034/4885
US-20150291624-A1 5-HT3 RECEPTOR ANTAGONISTS HTR3A, HTR5A, HTR3B HTR3A 1/4885POLB 3362/4885KAT2B 3034/4885
US-20180072758-A1 5HT3 RECEPTOR ANTAGONISTS HTR3A, HTR3B, HTR5A HTR3A 1/4885POLB 3290/4885KAT2B 2558/4885

“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.