Sugi Predict

Sugi Predict / Compounds / SCHEMBL16774330

SCHEMBL16774330

SCHEMBL16774330

CNC(=O)[C@]12CC1[C@@H](n1cnc3c(NC)nc(C#Cc4cccc(C(F)(F)F)c4)nc31)[C@H](O)C2O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 20/20 1.00
▸ ADORA2A P29274 1/20 0.80
▸ SLC6A2 P23975 1/20 0.76
▸ SLC6A3 Q01959 1/20 0.76
▸ KCNH2 Q12809 1/20 0.76

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
SCHEMBL20122128 1.00 ADORA3 (1.00) ADORA3ADORA2ASLC6A2SLC6A3KCNH2
SCHEMBL18358013 1.00 ADORA3 (1.00) ADORA3ADORA2ASLC6A2SLC6A3KCNH2
SCHEMBL21758646 1.00 ADORA3 (1.00) ADORA3ADORA2ASLC6A2SLC6A3KCNH2
SCHEMBL10322598 0.91 ADORA3 (1.00) ADORA3ADORA2ASLC6A2SLC6A3KCNH2
SCHEMBL16361552 0.91 ADORA3 (1.00) ADORA3ADORA2ASLC6A2SLC6A3KCNH2
SCHEMBL16361546 0.89 ADORA3 (1.00) ADORA3ADORA2ASLC6A2SLC6A3KCNH2
SCHEMBL10322961 0.89 ADORA3 (1.00) ADORA3ADORA2ASLC6A2SLC6A3KCNH2
SCHEMBL10322659 0.89 ADORA3 (1.00) ADORA3ADORA2ASLC6A2SLC6A3KCNH2
SCHEMBL16361550 0.88 ADORA3 (1.00) ADORA3ADORA2A
SCHEMBL10323827 0.88 ADORA3 (1.00) ADORA3ADORA2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2015080940-A1 A3 ADENOSINE RECEPTOR AGONISTS THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2015-06-04 — — WO disclosed
Send feedback