SCHEMBL5449809

SCHEMBL5449809

CNc1nc(N)nc(-c2cccc(F)c2)c1-c1ccncc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 7/20 0.47
ADORA1 P30542 7/20 0.45
ADORA2B P29275 4/20 0.45
ADORA3 P0DMS8 2/20 0.44
MAPK14 Q16539 4/20 0.43
MAPK13 O15264 3/20 0.43
MAPK12 P53778 3/20 0.43
MAPK11 Q15759 3/20 0.43
RAF1 P04049 2/20 0.43
CHUK O15111 1/20 0.42
TP53 P04637 1/20 0.41
CYP17A1 P05093 1/20 0.41
CYP3A4 P08684 1/20 0.41
CYP11B1 P15538 1/20 0.41
CYP11B2 P19099 1/20 0.41
PIK3CD O00329 2/20 0.40
MAP4K4 O95819 1/20 0.40
DYRK1A Q13627 1/20 0.40
KDM4E B2RXH2 1/20 0.39
MEN1 O00255 1/20 0.39

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
SCHEMBL5448755 0.83 ADORA2A (0.52) ADORA2AADORA1ADORA2BADORA3MAPK14
SCHEMBL3457100 0.81 ADORA2A (0.50) ADORA2AADORA1ADORA2BADORA3MAPK14
SCHEMBL5458678 0.80 ADORA2A (0.47) ADORA2AADORA1ADORA2BADORA3MAPK14
SCHEMBL3455310 0.80 RAF1 (0.47) ADORA2AADORA1ADORA2BADORA3MAPK14
SCHEMBL3456079 0.77 ADORA2A (0.44) ADORA2AADORA1ADORA2BADORA3MAPK14
SCHEMBL3455970 0.77 ADORA2A (0.44) ADORA2AADORA1ADORA2BADORA3MAPK14
SCHEMBL3456003 0.75 ADORA2A (0.43) ADORA2AADORA1ADORA2BADORA3MAPK14
SCHEMBL3057933 0.73 MAPK14 (0.55) ADORA2AADORA1ADORA2BADORA3MAPK14
SCHEMBL5190726 0.72 MAPK9 (0.46) ADORA2AADORA1ADORA2BADORA3MAPK14
SCHEMBL5189460 0.72 USP2 (0.46) ADORA2AADORA1ADORA2BADORA3MAPK14

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
US-7189717-B2 Medicinal compositions promoting bowel movement EISAI CO., LTD. (JP) 2007-03-13 US disclosed
US-20070054876-A1 Pharmaceutical composition promoting defecation YASUDA MASAHIRO 2007-03-08 US disclosed
US-20060270674-A1 Pharmaceutical composition promoting defecation YASUDA MASAHIRO 2006-11-30 US disclosed
EP-1510222-A2 Medicinal compositions promoting bowel movement Eisai Co. Ltd. (JP) 2005-03-02 EP disclosed
US-20040259865-A1 Pyrimidone compounds and pharmaceutical compositions containing the same EISAI R&D MANAGEMENT CO., LTD. (JP) 2004-12-23 US disclosed
EP-1283056-B1 MEDICINAL COMPOSITIONS PROMOTING BOWEL MOVEMENT EISAI CO LTD (JP) 2004-12-15 EP disclosed
US-20030171383-A1 Medicinal compositions promoting bowel movement EISAI R&D MANAGEMENT CO., LTD. (JP) 2003-09-11 US disclosed
EP-1283056-A1 MEDICINAL COMPOSITIONS PROMOTING BOWEL MOVEMENT Eisai Co., Ltd. (JP) 2003-02-12 EP 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 (4 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-20070054876-A1 Pharmaceutical composition promoting defecation ADORA2B, ADORA2A, ADORA1 ADORA2A 2/4885ADORA1 3/4885ADORA2B 1/4885
US-20040259865-A1 Pyrimidone compounds and pharmaceutical compositions containing the same ADORA2A, ADORA1, ADORA3 ADORA2A 1/4885ADORA1 2/4885ADORA2B 4/4885
US-20060270674-A1 Pharmaceutical composition promoting defecation ADORA2B, ADORA2A, ADORA1 ADORA2A 2/4885ADORA1 3/4885ADORA2B 1/4885
US-20030171383-A1 Medicinal compositions promoting bowel movement ADORA2A, ADORA3, ADORA2B ADORA2A 1/4885ADORA1 4/4885ADORA2B 3/4885

“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.