SCHEMBL212116

SCHEMBL212116

COC(=O)CC[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(NCc1ccccc1Cl)C(C)=O

nearest known ligand 0.36

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CTSK P43235 1/20 0.36
NOTUM Q6P988 1/20 0.35
ALDH1A1 P00352 3/20 0.33
CSNK1D P48730 2/20 0.33
ABL1 P00519 6/20 0.33
ADORA3 P0DMS8 1/20 0.32
ADORA2A P29274 1/20 0.32
ADORA1 P30542 1/20 0.32
KDM4E B2RXH2 1/20 0.32
HTT P42858 1/20 0.32
MAPT P10636 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32

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
SCHEMBL211462 0.95 CTSK (0.36) CTSKNOTUMALDH1A1CSNK1DABL1
SCHEMBL212590 0.93 CTSK (0.36) CTSKNOTUMALDH1A1CSNK1DABL1
SCHEMBL210077 0.92 NOTUM (0.36) CTSKNOTUMALDH1A1CSNK1DABL1
SCHEMBL213116 0.92 CCKBR (0.37) CTSKNOTUMALDH1A1
SCHEMBL209966 0.90 CTSK (0.34) CTSKNOTUMALDH1A1ABL1KDM4E
SCHEMBL211405 0.90 CTSK (0.35) CTSKNOTUMALDH1A1ABL1KDM4E
SCHEMBL212341 0.90 CTSK (0.37) CTSKNOTUMALDH1A1CSNK1DABL1
SCHEMBL213515 0.89 CTSK (0.36) CTSKNOTUMALDH1A1ABL1KDM4E
SCHEMBL4353508 0.89 CTSK (0.37) CTSKNOTUMALDH1A1CSNK1DABL1
SCHEMBL211861 0.89 CTSK (0.34) CTSKNOTUMABL1

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 claimed