SCHEMBL6606686

SCHEMBL6606686

COc1cnc(CC#N)cc1OCCCc1ccccc1

nearest known ligand 0.48

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PDE4B Q07343 4/20 0.42
PDE4A P27815 3/20 0.42
PDE4C Q08493 3/20 0.42
PDE4D Q08499 3/20 0.42
SIGMAR1 Q99720 2/20 0.41
EBP Q15125 1/20 0.41
TMEM97 Q5BJF2 1/20 0.41
IDO1 P14902 1/20 0.41
ADRB2 P07550 1/20 0.41
DRD2 P14416 1/20 0.41
DRD1 P21728 1/20 0.41
DRD4 P21917 1/20 0.41
DRD3 P35462 1/20 0.41
NAAA Q02083 1/20 0.40
ALOX5 P09917 1/20 0.40

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
SCHEMBL6605638 0.94 SIGMAR1 (0.47) SIGMAR1EBPTMEM97
SCHEMBL6610798 0.84 PDE4A (0.48) PDE4BPDE4APDE4CPDE4DIDO1
SCHEMBL6606500 0.83 PDE4D (0.44) PDE4BPDE4APDE4CPDE4DSIGMAR1
SCHEMBL6606573 0.81 PDE3B (0.36) PDE4BPDE4APDE4CPDE4D
SCHEMBL6606488 0.78 CYP11B1 (0.48) SIGMAR1EBPTMEM97
SCHEMBL6606792 0.76 SIGMAR1 (0.47) SIGMAR1EBPTMEM97
SCHEMBL7142685 0.76 PDE4B (0.54) PDE4BPDE4APDE4CPDE4DSIGMAR1
SCHEMBL6608302 0.76 KDM4E (0.36)
SCHEMBL8730444 0.74 SIGMAR1 (0.63) SIGMAR1EBPTMEM97
SCHEMBL6612948 0.73 CHEK1 (0.45)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0882714-B1 SUBSTITUTED VINYLPYRIDINE DERIVATIVES AND DRUGS CONTAINING THE SAME SS PHARMACEUTICAL CO (JP) 2004-03-03 EP disclosed
US-5935977-A PHOSPHODIESTERASE IV INHIBITORS, TUMOR NECROSIS FACTOR-ALPHA PRODUCTION INHIBITORS; TREATING INFLAMMATORY AND AUTOIMMUNE DISEASES SS PHARMACEUTICAL CO., LTD. (JP) 1999-08-10 US disclosed
EP-0882714-A1 SUBSTITUTED VINYLPYRIDINE DERIVATIVES AND DRUGS CONTAINING THE SAME SS Pharmaceutical Co., Ltd. (JP) 1998-12-09 EP disclosed