SCHEMBL4043014

SCHEMBL4043014

CCC(CCc1sc2c(c1C#N)CCCN2C(C)C)CNC(=O)c1ccccc1O

nearest known ligand 0.35

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MAPK10 P53779 9/20 0.35
MAPK9 P45984 2/20 0.35
MEN1 O00255 3/20 0.33
KMT2A Q03164 3/20 0.33
NPC1 O15118 3/20 0.33
IKBKB O14920 1/20 0.32
SMN1; SMN2 Q16637 3/20 0.31
TP53 P04637 1/20 0.31
ALDH1A1 P00352 3/20 0.31
HPGD P15428 2/20 0.31
RAB9A P51151 2/20 0.31
LMNA P02545 1/20 0.31
NAAA Q02083 1/20 0.31
KDM4E B2RXH2 1/20 0.30
THRB P10828 1/20 0.30
ABL1 P00519 1/20 0.30
RIN1 Q13671 1/20 0.30

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
SCHEMBL4035984 0.89 MAPK10 (0.39) MAPK10MAPK9MEN1KMT2ANPC1
SCHEMBL6315675 0.79 NPC1 (0.35) MAPK10MAPK9MEN1KMT2ANPC1
SCHEMBL4042505 0.74 ALDH1A1 (0.40) MEN1KMT2ANPC1TP53ALDH1A1
SCHEMBL4042444 0.74 ALDH1A1 (0.39) MEN1KMT2ANPC1SMN1; SMN2TP53
SCHEMBL4045782 0.72 MAPT (0.36) MAPK10MEN1KMT2ANPC1SMN1; SMN2
SCHEMBL4045354 0.72 GCGR (0.40) MAPK10MEN1KMT2ANPC1SMN1; SMN2
SCHEMBL4042394 0.71 GRM1 (0.36) MAPK10MAPK9MEN1KMT2ASMN1; SMN2
SCHEMBL4038702 0.71 MAPT (0.38) MEN1KMT2ANPC1SMN1; SMN2TP53
SCHEMBL4046896 0.70 GCGR (0.37) MEN1KMT2ANPC1TP53ALDH1A1
SCHEMBL4040360 0.70 GCGR (0.49) MEN1KMT2ANPC1SMN1; SMN2TP53

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
EP-1549655-B1 SUBSTITUTED BICYCLIC THIOPHENE DERIVATIVES, COMPOSTIONS CONTAINING SUCH COMPOUNDS AND METHODS OF USE MERCK & CO INC (US) 2009-01-21 EP claimed