SCHEMBL20053995

SCHEMBL20053995

Cc1cc(-c2ccnc(N)n2)ccc1CNC(=O)c1cc2c(s1)CC[S+]([O-])C2

nearest known ligand 0.61

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
BTK Q06187 15/20 0.61
AKT3 Q9Y243 1/20 0.40
RAB9A P51151 2/20 0.36
NPC1 O15118 2/20 0.35
ROCK2 O75116 1/20 0.35
ROCK1 Q13464 1/20 0.35
TP53 P04637 1/20 0.34
POLB P06746 1/20 0.34
HPGD P15428 1/20 0.34
TSHR P16473 1/20 0.34
HTT P42858 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34

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
SCHEMBL16794125 0.87 BTK (0.67) BTKAKT3RAB9ANPC1TP53
SCHEMBL20461146 0.86 BTK (0.64) BTKAKT3RAB9ANPC1ROCK2
SCHEMBL16794298 0.84 BTK (0.63) BTKAKT3
SCHEMBL16794439 0.84 BTK (0.63) BTKAKT3RAB9ANPC1ROCK2
SCHEMBL16794170 0.83 BTK (0.62) BTKAKT3RAB9ANPC1SMN1; SMN2
SCHEMBL16794476 0.83 BTK (0.62) BTKAKT3
SCHEMBL16793953 0.82 BTK (0.63) BTKAKT3ROCK2ROCK1
SCHEMBL16794217 0.78 BTK (0.60) BTKAKT3
SCHEMBL16794199 0.77 BTK (0.53) BTKAKT3RAB9ANPC1TP53
SCHEMBL20026922 0.76 BTK (0.56) BTKAKT3RAB9ANPC1TP53

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
EP-3080103-B1 BIARYL COMPOUNDS USEFUL FOR THE TREATMENT OF HUMAN DISEASES IN ONCOLOGY, NEUROLOGY AND IMMUNOLOGY BIOGEN MA INC (US) 2018-04-18 EP disclosed