SCHEMBL8102496

SCHEMBL8102496

COc1cccc(CCN2CCCC(C(=O)N[C@@H](C)c3cncn3Cc3ccc(C#N)cc3)C2)c1

nearest known ligand 0.45

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
FNTA P49354 8/20 0.45
FNTB P49356 8/20 0.45
PGGT1B P53609 6/20 0.45
KMT2A Q03164 7/20 0.44
MEN1 O00255 4/20 0.44
CYP11B1 P15538 1/20 0.43
CYP11B2 P19099 1/20 0.43
KDM2B Q8NHM5 1/20 0.41
DRD3 P35462 1/20 0.41
KCNH2 Q12809 1/20 0.40
CHRM4 P08173 1/20 0.40

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
SCHEMBL8095348 0.94 KMT2A (0.51) FNTAFNTBPGGT1BKMT2AMEN1
SCHEMBL8097380 0.86 FNTA (0.48) FNTAFNTBPGGT1BKMT2ACYP11B1
SCHEMBL8103821 0.86 FNTA (0.52) FNTAFNTBPGGT1BKMT2AMEN1
SCHEMBL8441885 0.85 FNTA (0.49) FNTAFNTBPGGT1BKMT2ACYP11B1
SCHEMBL8102502 0.85 FNTA (0.49) FNTAFNTBPGGT1BKMT2ACYP11B1
SCHEMBL8097850 0.84 FNTA (0.52) FNTAFNTBPGGT1BKMT2AMEN1
SCHEMBL8088935 0.84 FNTA (0.52) FNTAFNTBPGGT1BKMT2AMEN1
SCHEMBL8099953 0.84 FNTA (0.43) FNTAFNTBPGGT1BCYP11B1CYP11B2
SCHEMBL8088208 0.84 FNTA (0.44) FNTAFNTBPGGT1BCYP11B1CYP11B2
SCHEMBL8095903 0.83 CYP11B1 (0.45) FNTAFNTBPGGT1BCYP11B1CYP11B2

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-6127366-A ANTICARCINOGENIC OR ANTITUMOR AGENTS MERCK & CO., INC. (US) 2000-10-03 US disclosed