SCHEMBL9846045

SCHEMBL9846045

CCCCc1nc(C)nc(N(C)C)c1Cc1ccc(-c2ccccc2C#N)cc1

nearest known ligand 0.47

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ACHE P22303 1/20 0.43
PPARG P37231 2/20 0.42
ALDH1A1 P00352 1/20 0.41
CYP1A2 P05177 1/20 0.41
CYP3A4 P08684 1/20 0.41
HPGD P15428 1/20 0.41
HSD17B10 Q99714 1/20 0.41
AGTR1 P30556 3/20 0.39
AGTR2 P50052 2/20 0.38

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
SCHEMBL9309290 0.87 PPARG (0.46) ACHEPPARGAGTR1AGTR2
SCHEMBL9846006 0.86 PPARG (0.42) ACHEPPARGAGTR1AGTR2
SCHEMBL9846031 0.86 PPARG (0.43) ACHEPPARGHPGDAGTR1
SCHEMBL9308844 0.86 PPARG (0.45) ACHEPPARGAGTR1AGTR2
SCHEMBL9846018 0.85 ACHE (0.44) ACHEPPARGAGTR1AGTR2
SCHEMBL9846004 0.84 PPARG (0.44) ACHEPPARGAGTR1
SCHEMBL9846082 0.83 ACHE (0.42) ACHEPPARGAGTR1AGTR2
SCHEMBL9308911 0.83 PPARG (0.41) ACHEPPARGALDH1A1HPGDAGTR1
SCHEMBL9846003 0.82 PPARG (0.40) ACHEPPARGAGTR1AGTR2
SCHEMBL14245333 0.81 PPARG (0.39) ACHEPPARGAGTR1AGTR2

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-0424317-A2 Pyrimidines CIBA-GEIGY AG (CH) 1991-04-24 EP disclosed