SCHEMBL4042850

SCHEMBL4042850

CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(NCC1CCc3ccccc31)C2

nearest known ligand 0.64

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
GCGR P47871 5/20 0.64
ALDH1A1 P00352 6/20 0.45
NPC1 O15118 3/20 0.45
RAB9A P51151 3/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
MAPT P10636 4/20 0.45
NPSR1 Q6W5P4 1/20 0.45
SAE1 Q9UBE0 1/20 0.45
UBA2 Q9UBT2 1/20 0.45
ALOX15 P16050 1/20 0.44
MAPK1 P28482 1/20 0.44
KDM4E B2RXH2 2/20 0.42
HTT P42858 1/20 0.42
HSD17B10 Q99714 1/20 0.42
MEN1 O00255 1/20 0.42
ALOX12 P18054 1/20 0.42
KMT2A Q03164 1/20 0.42
SMN1; SMN2 Q16637 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
SCHEMBL4355054 0.85 GCGR (0.47) GCGRALDH1A1NPC1RAB9AL3MBTL1
SCHEMBL4045250 0.84 GCGR (0.71) GCGRALDH1A1NPC1RAB9AL3MBTL1
SCHEMBL4038180 0.80 GCGR (0.60) GCGRALDH1A1NPC1RAB9AL3MBTL1
SCHEMBL4355044 0.78 MTNR1A (0.40) GCGRALDH1A1NPC1RAB9AL3MBTL1
SCHEMBL4037920 0.78 GCGR (1.00) GCGRALDH1A1NPC1RAB9AL3MBTL1
SCHEMBL4355057 0.77 GCGR (0.40) GCGRALDH1A1NPC1RAB9AL3MBTL1
SCHEMBL2648406 0.77 GCGR (0.70) GCGRALDH1A1NPC1RAB9AL3MBTL1
SCHEMBL4355052 0.77 MTNR1B (0.44) GCGRMAPTNPSR1SAE1UBA2
SCHEMBL6316697 0.76 GCGR (0.61) GCGRALDH1A1NPC1RAB9AL3MBTL1
SCHEMBL4039316 0.76 GCGR (0.59) GCGRALDH1A1NPC1RAB9AL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1620437-B1 5,7-DIAMINOPYRAZOLO¬4,3-D PYRIMIDINES USEFUL IN THE TRAETMENT OF HYPERTENSION PFIZER LTD (GB) 2009-06-17 EP claimed
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
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-1284977-B1 THIENODIBENZOAZULENE COMPOUNDS AS TUMOR NECROSIS FACTOR INHIBITORS GLAXOSMITHKLINE ZAGREB (HR) 2009-06-24 EP disclosed
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-20050171091-A1 Thienodibenzoazulene compounds as tumor necrosis factor inhibitors PLIVA D.D. (HR) 2005-08-04 US disclosed
US-6897211-B2 Thienodibenzoazulene compounds as tumor necrosis factor inhibitors PLIVA-ISTRAZIVACKI INSTITUT D.O.O. (HR) 2005-05-24 US disclosed
US-20030153750-A1 Thienodibenzoazulene compounds as tumor necrosis factor inhibitors PLIVA FARMACEUTSKA INDUSTRIJA, DIONICKO DRUSTVO 2003-08-14 US 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 (2 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-20030153750-A1 Thienodibenzoazulene compounds as tumor necrosis factor inhibitors TNF, IL1B, IL1A GCGR 3256/4885ALDH1A1 48/4885NPC1 3582/4885
US-20050171091-A1 Thienodibenzoazulene compounds as tumor necrosis factor inhibitors TNF, IL1B, IL1A GCGR 3270/4885ALDH1A1 58/4885NPC1 3464/4885

“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.