SCHEMBL8095942

SCHEMBL8095942

COC(=O)[C@@H]1C[C@H](C(=O)NC(C)(Cc2ccc(C#N)cc2)c2cnc[nH]2)CN(Cc2ccccc2)C1

nearest known ligand 0.37

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
FNTA P49354 6/20 0.37
FNTB P49356 6/20 0.37
CHRM4 P08173 5/20 0.37
CHRM2 P08172 3/20 0.36
CHRM5 P08912 1/20 0.36
CHRM1 P11229 1/20 0.36
FAAH O00519 1/20 0.36
PGGT1B P53609 2/20 0.35
PRKAA2 P54646 1/20 0.35
CYP11B1 P15538 1/20 0.35
CYP11B2 P19099 1/20 0.35
S1PR1 P21453 1/20 0.34
JAK2 O60674 1/20 0.34

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
SCHEMBL8095949 1.00 FNTA (0.37) FNTAFNTBCHRM4CHRM2CHRM5
SCHEMBL8097906 0.93 L3MBTL1 (0.39) FNTAFNTBCHRM4PGGT1B
SCHEMBL8097913 0.93 L3MBTL1 (0.39) FNTAFNTBCHRM4PGGT1B
SCHEMBL8104363 0.91 CYP19A1 (0.39) FNTAFNTBCHRM4
SCHEMBL8104371 0.91 CYP19A1 (0.39) FNTAFNTBCHRM4
SCHEMBL8097065 0.90 CYP19A1 (0.36) FNTAFNTB
SCHEMBL8097062 0.90 CYP19A1 (0.36) FNTAFNTB
SCHEMBL8103769 0.90 CYP19A1 (0.36) FNTAFNTB
SCHEMBL8102234 0.89 RAB9A (0.36) FNTAFNTBPGGT1BJAK2
SCHEMBL8102230 0.89 RAB9A (0.36) FNTAFNTBPGGT1BJAK2

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 2 patents. 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
US-5817678-A IMIDAZOLE-CONTAINING PIPERIDINE DERIVATIVES, PEPTIDEMIMETIC MERCK & CO., INC. (US) 1998-10-06 US disclosed