SCHEMBL4040577

SCHEMBL4040577

CCC(CC)C(=O)Nc1sc2c(c1C#N)CCNC2

nearest known ligand 0.59

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
GCGR P47871 5/20 0.59
ALDH1A1 P00352 7/20 0.48
RAB9A P51151 4/20 0.48
SMN1; SMN2 Q16637 2/20 0.48
POLB P06746 2/20 0.47
NPC1 O15118 3/20 0.46
GAA P10253 2/20 0.46
MEN1 O00255 1/20 0.46
KMT2A Q03164 1/20 0.46
HTT P42858 2/20 0.45
L3MBTL1 Q9Y468 2/20 0.45
LMNA P02545 1/20 0.44
TSHR P16473 1/20 0.44
MAPK1 P28482 2/20 0.43
USP2 O75604 1/20 0.43
ATM Q13315 1/20 0.43
ALOX15 P16050 1/20 0.43

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
SCHEMBL13963604 0.82 ADORA1 (0.45) GCGRATM
SCHEMBL4045910 0.80 GCGR (0.60) GCGRALDH1A1RAB9ASMN1; SMN2POLB
SCHEMBL2643746 0.79 ALDH1A1 (0.52) GCGRALDH1A1RAB9ASMN1; SMN2NPC1
SCHEMBL2650404 0.78 GCGR (0.72) GCGRALDH1A1RAB9ASMN1; SMN2POLB
SCHEMBL3419408 0.77 ALDH1A1 (0.71) ALDH1A1RAB9ASMN1; SMN2POLBNPC1
SCHEMBL4040586 0.77 GCGR (0.51) GCGRALDH1A1RAB9ASMN1; SMN2POLB
SCHEMBL4037149 0.76 MEN1 (0.57) GCGRALDH1A1RAB9ASMN1; SMN2POLB
SCHEMBL14408997 0.76 GCGR (0.55) GCGRALDH1A1RAB9ASMN1; SMN2POLB
SCHEMBL3420626 0.76 ALDH1A1 (0.53) ALDH1A1RAB9ASMN1; SMN2POLBNPC1
SCHEMBL3423237 0.75 ALDH1A1 (0.54) ALDH1A1RAB9ASMN1; SMN2POLBNPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1487797-B1 HETERO-BRIDGE SUBSTITUTED 8-ARYLQUINOLINE PDE4 INHIBITORS MERCK FROSST CANADA LTD (CA) 2009-05-27 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-7273876-B2 Substituted bicylic thiophene derivatives, compositions containing such compounds and methods of use MERCK & CO., INC. (US) 2007-09-25 US 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
US-7273876-B2 Substituted bicylic thiophene derivatives, compositions containing such compounds and methods of use MERCK & CO., INC. (US) 2007-09-25 US disclosed
US-7144896-B2 Hetero-bridge substituted 8-arylquinoline pde4 inhibitors MERCK FROSST CANADA LTD. (CA) 2006-12-05 US disclosed
US-20050245513-A1 Hetero-bridge substituted 8-arylquinoline pde4 inhibitors MERCK FROSST CANADA LTD. (CA) 2005-11-03 US 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

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-20050245513-A1 Hetero-bridge substituted 8-arylquinoline pde4 inhibitors PDE4A, PDE4B, PDE4C GCGR 880/4885ALDH1A1 1179/4885RAB9A 1060/4885
US-20050239865-A1 Substituted bicyclic thiophene derivatives, compositions containing such compounds and methods of use GLP1R, GCGR, GPR119 GCGR 2/4885ALDH1A1 4206/4885RAB9A 3630/4885

“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.