SCHEMBL4045250

SCHEMBL4045250

CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(NC1CCCc3ccccc31)C2

nearest known ligand 0.71

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
GCGR P47871 5/20 0.71
NPC1 O15118 3/20 0.45
ALDH1A1 P00352 3/20 0.45
RAB9A P51151 3/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
MAPT P10636 3/20 0.45
NPSR1 Q6W5P4 1/20 0.45
SAE1 Q9UBE0 1/20 0.45
UBA2 Q9UBT2 1/20 0.45
ALOX15 P16050 1/20 0.42
MAPK1 P28482 1/20 0.42
MEN1 O00255 1/20 0.41
HPGD P15428 1/20 0.41
KMT2A Q03164 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
MAPK10 P53779 1/20 0.41
HTT P42858 1/20 0.41

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
SCHEMBL4042850 0.84 GCGR (0.64) GCGRNPC1ALDH1A1RAB9AL3MBTL1
SCHEMBL4037920 0.83 GCGR (1.00) GCGRNPC1ALDH1A1RAB9AL3MBTL1
SCHEMBL2648406 0.79 GCGR (0.70) GCGRNPC1ALDH1A1RAB9AL3MBTL1
SCHEMBL4037335 0.78 GCGR (0.72) GCGRNPC1ALDH1A1RAB9AL3MBTL1
SCHEMBL4038180 0.77 GCGR (0.60) GCGRNPC1ALDH1A1RAB9AL3MBTL1
SCHEMBL2650404 0.75 GCGR (0.72) GCGRNPC1ALDH1A1RAB9AL3MBTL1
SCHEMBL4038218 0.74 GCGR (0.57) GCGRNPC1ALDH1A1RAB9AL3MBTL1
SCHEMBL6316697 0.73 GCGR (0.61) GCGRNPC1ALDH1A1RAB9AL3MBTL1
SCHEMBL4039316 0.73 GCGR (0.59) GCGRNPC1ALDH1A1RAB9AL3MBTL1
SCHEMBL4046144 0.73 GCGR (0.59) GCGRNPC1ALDH1A1RAB9AL3MBTL1

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 11 patents. 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
EP-1549655-A4 SUBSTITUTED BICYCLIC THIOPHENE DERIVATIVES, COMPOSTIONS CONTAINING SUCH COMPOUNDS AND METHODS OF USE MERCK & CO INC (US) 2006-05-31 EP claimed
US-20050239865-A1 Substituted bicyclic thiophene derivatives, compositions containing such compounds and methods of use MERCK SHARP & DOHME CORP. 2005-10-27 US claimed
EP-1549655-A2 SUBSTITUTED BICYCLIC THIOPHENE DERIVATIVES, COMPOSTIONS CONTAINING SUCH COMPOUNDS AND METHODS OF USE Merck & Co., Inc. (US) 2005-07-06 EP claimed
WO-2004024065-A2 SUBSTITUTED BICYCLIC THIOPHENE DERIVATIVES, COMPOSTIONS CONTAINING SUCH COMPOUNDS AND METHODS OF USE MERCK & CO., INC. (US) 2004-03-25 WO claimed
EP-1549655-B1 SUBSTITUTED BICYCLIC THIOPHENE DERIVATIVES, COMPOSTIONS CONTAINING SUCH COMPOUNDS AND METHODS OF USE MERCK & CO INC (US) 2009-01-21 EP disclosed
US-7273876-B2 Substituted bicylic thiophene derivatives, compositions containing such compounds and methods of use MERCK & CO., INC. (US) 2007-09-25 US disclosed
EP-1549655-A4 SUBSTITUTED BICYCLIC THIOPHENE DERIVATIVES, COMPOSTIONS CONTAINING SUCH COMPOUNDS AND METHODS OF USE MERCK & CO INC (US) 2006-05-31 EP disclosed
US-20050239865-A1 Substituted bicyclic thiophene derivatives, compositions containing such compounds and methods of use MERCK SHARP & DOHME CORP. 2005-10-27 US disclosed
EP-1549655-A2 SUBSTITUTED BICYCLIC THIOPHENE DERIVATIVES, COMPOSTIONS CONTAINING SUCH COMPOUNDS AND METHODS OF USE Merck & Co., Inc. (US) 2005-07-06 EP disclosed
WO-2004024065-A2 SUBSTITUTED BICYCLIC THIOPHENE DERIVATIVES, COMPOSTIONS CONTAINING SUCH COMPOUNDS AND METHODS OF USE MERCK & CO., INC. (US) 2004-03-25 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20050239865-A1 Substituted bicyclic thiophene derivatives, compositions containing such compounds and methods of use GLP1R, GCGR, GPR119 GCGR 2/4885NPC1 1088/4885ALDH1A1 4206/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.