SCHEMBL4045346

SCHEMBL4045346

CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(N(Cc1ccc(Cl)cc1Cl)C[C@@H]1CCCN1C(=O)OC(C)(C)C)C2

nearest known ligand 0.67

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GCGR P47871 7/20 0.67
TP53 P04637 1/20 0.43
ALDH1A1 P00352 5/20 0.41
MAPT P10636 3/20 0.36
NPSR1 Q6W5P4 2/20 0.36
LMNA P02545 2/20 0.36
TSHR P16473 2/20 0.36
MEN1 O00255 1/20 0.36
HTT P42858 1/20 0.36
KMT2A Q03164 1/20 0.36
AHCY P23526 3/20 0.36
SAE1 Q9UBE0 1/20 0.36
UBA2 Q9UBT2 1/20 0.36
NPC1 O15118 1/20 0.35
ALOX15 P16050 1/20 0.35
MAPK1 P28482 1/20 0.35
RAB9A P51151 1/20 0.35
KDM4E B2RXH2 1/20 0.35
HPGD P15428 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35

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
SCHEMBL4039404 0.92 GCGR (0.72) GCGRTP53ALDH1A1MAPTNPSR1
SCHEMBL4038691 0.85 GCGR (0.82) GCGRTP53ALDH1A1MAPTNPSR1
SCHEMBL4043143 0.83 GCGR (0.79) GCGRTP53ALDH1A1MAPTNPSR1
SCHEMBL4039309 0.83 GCGR (0.75) GCGRTP53ALDH1A1MAPTLMNA
SCHEMBL4035262 0.82 GCGR (0.82) GCGRTP53ALDH1A1MAPTNPC1
SCHEMBL4040281 0.82 GCGR (0.82) GCGRTP53ALDH1A1MAPTNPSR1
SCHEMBL4037039 0.82 GCGR (0.78) GCGRTP53ALDH1A1MAPTNPSR1
SCHEMBL4042010 0.81 GCGR (0.80) GCGRTP53ALDH1A1MAPTNPSR1
SCHEMBL4036939 0.81 GCGR (0.78) GCGRTP53ALDH1A1MAPTNPSR1
SCHEMBL4045348 0.81 GCGR (0.67) GCGRTP53ALDH1A1MAPTNPSR1

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