Sugi Predict

Sugi Predict / Compounds / SCHEMBL8104352

SCHEMBL8104352

SCHEMBL8104352

C[C@H](NC(=O)C1CCCN(CC(c2ccccc2)N2CCCCC2)C1)c1cncn1Cc1ccc(C#N)cc1

nearest known ligand 0.43

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ FNTA P49354 16/20 0.43
▸ FNTB P49356 16/20 0.43
▸ CCR5 P51681 1/20 0.43
▸ PGGT1B P53609 13/20 0.41
▸ KCNH2 Q12809 1/20 0.41
▸ KMT2A Q03164 1/20 0.40
▸ CYP11B1 P15538 1/20 0.40
▸ CYP11B2 P19099 1/20 0.40
▸ ALOX12 P18054 1/20 0.39

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
SCHEMBL446560 0.91 FNTA (0.45) FNTAFNTBCCR5PGGT1BKCNH2
SCHEMBL8097931 0.90 KMT2A (0.51) FNTAFNTBCCR5PGGT1BKCNH2
SCHEMBL8095903 0.88 CYP11B1 (0.45) FNTAFNTBPGGT1BKCNH2CYP11B1
SCHEMBL8095468 0.88 FNTA (0.43) FNTAFNTBCCR5PGGT1BKCNH2
SCHEMBL8097915 0.87 FNTA (0.45) FNTAFNTBCCR5PGGT1BKCNH2
SCHEMBL8098226 0.87 FNTA (0.45) FNTAFNTBCCR5PGGT1BKCNH2
SCHEMBL8101380 0.87 FNTA (0.43) FNTAFNTBCCR5PGGT1BKCNH2
SCHEMBL8097456 0.86 FNTA (0.44) FNTAFNTBCCR5PGGT1BKCNH2
SCHEMBL8095888 0.86 FNTA (0.42) FNTAFNTBCCR5PGGT1BKCNH2
SCHEMBL8436851 0.85 FNTA (0.50) FNTAFNTBPGGT1BKCNH2CYP11B1

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