SCHEMBL250122

SCHEMBL250122

COC(=O)CCC[C@@H](COC(=O)Nc1cc2ccncc2cn1)N(NCc1cccc(F)c1Cl)C(C)=O

nearest known ligand 0.32

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
P2RX4 Q99571 1/20 0.32
TDP1 Q9NUW8 1/20 0.30
GPBAR1 Q8TDU6 1/20 0.30
MAPK8 P45983 2/20 0.30
MAPK9 P45984 2/20 0.30
MAPK10 P53779 2/20 0.30
CSNK2A2 P19784 1/20 0.30
CSNK2B P67870 1/20 0.30
CSNK2A1 P68400 1/20 0.30
CSNK2A3 Q8NEV1 1/20 0.30
MAP4K1 Q92918 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
SCHEMBL250635 0.97 P2RX4 (0.32) P2RX4TDP1GPBAR1MAPK8MAPK9
SCHEMBL212092 0.94 P2RX4 (0.33) P2RX4MAP4K1
SCHEMBL210546 0.93 CTSK (0.34) P2RX4TDP1
SCHEMBL212269 0.91 P2RX4 (0.33) P2RX4MAP4K1
SCHEMBL209966 0.89 CTSK (0.34) P2RX4TDP1
SCHEMBL2726553 0.88 MAP4K1 (0.31) TDP1GPBAR1MAPK8MAPK9MAPK10
SCHEMBL213060 0.87 CTSK (0.35) P2RX4TDP1
SCHEMBL211056 0.86 MAP4K1 (0.30) P2RX4MAP4K1
SCHEMBL211133 0.86 CTSK (0.35)
SCHEMBL211083 0.86 CTSK (0.35)

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
US-8088793-B2 Certain chemical entities, compositions, and methods CYTOKINETICS, INC. (US) 2012-01-03 US disclosed