SCHEMBL22359715

SCHEMBL22359715

CNC(=O)[C@@]1(C)C[C@@H](n2cnc3c(N(C)C)nc(C#Cc4ccc(Cl)s4)nc32)[C@H](O)[C@@H]1O

nearest known ligand 0.75

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ TMIGD3 P0DMS9 8/20 0.75
▸ HTR2C P28335 1/20 0.75
▸ ADORA3 P0DMS8 12/20 0.60
▸ SLC6A2 P23975 4/20 0.60
▸ SLC6A3 Q01959 4/20 0.60
▸ KCNH2 Q12809 1/20 0.60
▸ OPRD1 P41143 1/20 0.60
▸ ADORA1 P30542 1/20 0.58
▸ ADRB3 P13945 1/20 0.56

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
SCHEMBL22359911 1.00 TMIGD3 (0.75) TMIGD3HTR2CADORA3SLC6A2SLC6A3
SCHEMBL21939676 0.90 TMIGD3 (0.74) TMIGD3HTR2CADORA3SLC6A2SLC6A3
SCHEMBL21939656 0.89 ADORA3 (0.61) TMIGD3HTR2CADORA3SLC6A2SLC6A3
SCHEMBL20122133 0.89 ADORA3 (0.75) TMIGD3HTR2CADORA3SLC6A2SLC6A3
SCHEMBL23097510 0.89 ADORA3 (0.75) TMIGD3HTR2CADORA3SLC6A2SLC6A3
SCHEMBL23097496 0.89 ADORA3 (0.75) TMIGD3HTR2CADORA3SLC6A2SLC6A3
SCHEMBL22359609 0.86 ADORA3 (0.76) TMIGD3HTR2CADORA3SLC6A2SLC6A3
SCHEMBL22359746 0.86 ADORA3 (0.76) TMIGD3HTR2CADORA3SLC6A2SLC6A3
SCHEMBL21939677 0.86 ADORA3 (0.76) TMIGD3HTR2CADORA3SLC6A2SLC6A3
SCHEMBL20122135 0.86 ADORA3 (0.76) TMIGD3HTR2CADORA3SLC6A2SLC6A3

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-2020168274-A1 TREATMENT OF CHRONIC HEADACHES SAINT LOUIS UNIVERSITY (US) 2020-08-20 — — WO disclosed
Send feedback