SCHEMBL8007903

SCHEMBL8007903

CC(=O)N(CCc1cnc(C)n1Cc1ccc(C#N)cc1)CN1CCCCC1

nearest known ligand 0.49

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
FNTA P49354 4/20 0.49
FNTB P49356 4/20 0.49
PGGT1B P53609 4/20 0.49
CYP3A4 P08684 3/20 0.39
CYP2D6 P10635 2/20 0.39
USP14 P54578 2/20 0.38
HRH3 Q9Y5N1 2/20 0.38
CYP2C9 P11712 2/20 0.38
CYP2C19 P33261 1/20 0.38
MEN1 O00255 1/20 0.37
CYP1A2 P05177 1/20 0.37
TSHR P16473 1/20 0.37
KMT2A Q03164 1/20 0.37
CNR2 P34972 1/20 0.37
DPP4 P27487 1/20 0.37
DPP8 Q6V1X1 1/20 0.37

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
SCHEMBL8095345 0.78 FNTA (0.45) FNTAFNTBPGGT1B
SCHEMBL8444571 0.78 FNTA (0.45) FNTAFNTBPGGT1B
SCHEMBL7453431 0.75 FNTA (0.44) FNTAFNTBPGGT1BCYP3A4CYP2D6
SCHEMBL7521521 0.75 FNTA (0.44) FNTAFNTBPGGT1BCYP3A4CYP2D6
SCHEMBL7973895 0.71 CYP11B1 (0.55) FNTAFNTBPGGT1BCYP2C19
Hydrochloric Acid SCHEMBL7841131 0.69 FNTA (0.50) FNTAFNTBPGGT1BCYP2C19
SCHEMBL6913120 0.68 FNTA (0.55) FNTAFNTBPGGT1BCYP2D6TSHR
SCHEMBL7593487 0.67 CYP11B1 (0.50) FNTAFNTBPGGT1B
SCHEMBL8535449 0.67 GPBAR1 (0.48) FNTAFNTBPGGT1BCYP3A4CYP2C9
SCHEMBL8097241 0.67 GPBAR1 (0.48) FNTAFNTBPGGT1BCYP3A4CYP2C9

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1019530-A1 A METHOD OF TREATING CANCER Merck & Co., Inc. (US) 2000-07-19 EP disclosed
EP-1009854-A1 A METHOD OF TREATING CANCER Merck & Co., Inc. (US) 2000-06-21 EP disclosed
WO-2000016626-A1 A METHOD OF TREATING CANCER MERCK & CO., INC. (US) 2000-03-30 WO disclosed
WO-1999010524-A1 A METHOD OF TREATING CANCER MERCK & CO., INC. (US) 1999-03-04 WO disclosed
WO-1999010523-A1 A METHOD OF TREATING CANCER MERCK & CO., INC. (US) 1999-03-04 WO disclosed