SCHEMBL8097432

SCHEMBL8097432

C[C@H](NC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1cncn1Cc1ccc(C#N)cc1

nearest known ligand 0.60

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
FNTA P49354 12/20 0.60
FNTB P49356 12/20 0.60
PGGT1B P53609 8/20 0.60
KCNH2 Q12809 3/20 0.60
ALDH1A1 P00352 1/20 0.48
CD274 Q9NZQ7 1/20 0.44
RHOA P61586 2/20 0.43
CYP3A4 P08684 1/20 0.42

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
SCHEMBL8097850 0.87 FNTA (0.52) FNTAFNTBPGGT1BKCNH2CYP3A4
SCHEMBL8088935 0.87 FNTA (0.52) FNTAFNTBPGGT1BKCNH2CYP3A4
SCHEMBL8088953 0.85 FNTA (0.45) FNTAFNTBPGGT1BKCNH2ALDH1A1
SCHEMBL8103720 0.84 FNTA (0.46) FNTAFNTBPGGT1BKCNH2
SCHEMBL8097456 0.84 FNTA (0.44) FNTAFNTBPGGT1BKCNH2ALDH1A1
SCHEMBL8095915 0.84 FNTA (0.45) FNTAFNTBPGGT1BKCNH2
SCHEMBL8088396 0.84 FNTA (0.45) FNTAFNTBPGGT1BKCNH2ALDH1A1
SCHEMBL8104343 0.84 FAAH (0.48) FNTAFNTBPGGT1B
SCHEMBL8097436 0.83 FNTA (0.67) FNTAFNTBPGGT1BKCNH2ALDH1A1
SCHEMBL8437476 0.83 FNTA (0.67) FNTAFNTBPGGT1BKCNH2ALDH1A1

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