SCHEMBL5654734

SCHEMBL5654734

CC1NCCn2cc(C(F)(F)F)nc21

nearest known ligand 0.39

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
TACR3 P29371 1/20 0.39
KHK P50053 3/20 0.33
ADRB1 P08588 1/20 0.32
SOS1 Q07889 1/20 0.31
HTR2A P28223 1/20 0.30
HTR2C P28335 1/20 0.30
HTR2B P41595 1/20 0.30
DPP4 P27487 1/20 0.30

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
SCHEMBL5650628 0.77 DPP4 (0.41) ADRB1DPP4
SCHEMBL929539 0.76 TACR3 (0.46) TACR3
SCHEMBL25629014 0.71 SOS1 (0.38) SOS1DPP4
SCHEMBL19722756 0.68 DPP4 (0.39) TACR3SOS1DPP4
SCHEMBL24424933 0.68 DPP4 (0.32) DPP4
SCHEMBL5231302 0.68 DPP4 (0.35) TACR3DPP4
SCHEMBL929673 0.67 TACR3 (0.37) TACR3
SCHEMBL108034 0.67 PDCD1 (0.41) KHKADRB1HTR2CHTR2B
SCHEMBL14956387 0.67 PDCD1 (0.41) KHKADRB1HTR2CHTR2B
SCHEMBL31409374 0.67 PLAT (0.34) TACR3

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7307164-B2 β-amino heterocyclic dipeptidyl peptidase inhibitors for the treatment or prevention of diabetes MERCK & CO., INC. (US) 2007-12-11 US disclosed
US-20050107390-A1 Beta-amino heterocyclic dipeptidyl peptidase inhibitors for the treatment or prevention of diabetes MERCK SHARP & DOHME CORP. 2005-05-19 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 (1 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-20050107390-A1 Beta-amino heterocyclic dipeptidyl peptidase inhibitors for the treatment or prevention of diabetes DPP4, DPP3, DPP7 TACR3 3903/4885KHK 945/4885ADRB1 397/4885

“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.