SCHEMBL8104375

SCHEMBL8104375

COC(=O)[C@H]1C[C@@H](C(=O)NCCc2cncn2Cc2ccc(C#N)cc2)CN(CCCc2ccccc2)C1

nearest known ligand 0.50

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
FNTA P49354 16/20 0.50
FNTB P49356 16/20 0.50
PGGT1B P53609 15/20 0.50
CYP11B1 P15538 4/20 0.50
CYP11B2 P19099 4/20 0.50
KCNH2 Q12809 3/20 0.44

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
SCHEMBL8104368 1.00 FNTA (0.50) FNTAFNTBPGGT1BCYP11B1CYP11B2
SCHEMBL8097918 0.95 FNTA (0.53) FNTAFNTBPGGT1BCYP11B1CYP11B2
SCHEMBL8097910 0.95 FNTA (0.53) FNTAFNTBPGGT1BCYP11B1CYP11B2
SCHEMBL8095947 0.93 CYP11B1 (0.54) FNTAFNTBPGGT1BCYP11B1CYP11B2
SCHEMBL8095950 0.93 CYP11B1 (0.54) FNTAFNTBPGGT1BCYP11B1CYP11B2
SCHEMBL8097899 0.89 FNTA (0.57) FNTAFNTBPGGT1BCYP11B1CYP11B2
SCHEMBL8097904 0.89 FNTA (0.57) FNTAFNTBPGGT1BCYP11B1CYP11B2
SCHEMBL8098382 0.88 CYP11B1 (0.57) FNTAFNTBPGGT1BCYP11B1CYP11B2
SCHEMBL8098391 0.88 CYP11B1 (0.57) FNTAFNTBPGGT1BCYP11B1CYP11B2
SCHEMBL8097068 0.88 CYP11B1 (0.50) 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