SCHEMBL5454611

SCHEMBL5454611

CCc1cnccc1-c1cnc(N)nc1-c1cccc(F)c1

nearest known ligand 0.45

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 12/20 0.45
ADORA2A P29274 10/20 0.45
SLC22A12 Q96S37 1/20 0.42
PTGDR2 Q9Y5Y4 2/20 0.41
ADORA2B P29275 2/20 0.41
ADORA3 P0DMS8 1/20 0.41
DHFR P00374 1/20 0.39
GRIN1 Q05586 1/20 0.38
GRIN2B Q13224 1/20 0.38
CSNK2A2 P19784 1/20 0.38
CSNK2B P67870 1/20 0.38

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
SCHEMBL5453709 0.85 ADORA1 (0.48) ADORA1ADORA2ASLC22A12ADORA2BADORA3
SCHEMBL5028322 0.81 ADORA1 (0.49) ADORA1ADORA2APTGDR2ADORA2BDHFR
SCHEMBL5447978 0.80 ADORA1 (0.69) ADORA1ADORA2AADORA2BADORA3DHFR
SCHEMBL20371450 0.80 SLC22A12 (0.53) ADORA1ADORA2ASLC22A12ADORA2BADORA3
SCHEMBL5242020 0.76 ADORA1 (0.49) ADORA1ADORA2AADORA2BDHFR
SCHEMBL5467866 0.74 ADORA2B (0.52) ADORA1ADORA2AADORA2BADORA3
SCHEMBL5459579 0.74 ADORA1 (0.55) ADORA1ADORA2AADORA2BDHFR
SCHEMBL5455467 0.74 ADORA1 (0.64) ADORA1ADORA2AADORA2BDHFR
SCHEMBL5451407 0.74 ADORA1 (0.55) ADORA1ADORA2A
SCHEMBL5456531 0.74 LMNA (0.37) ADORA1ADORA2ADHFR

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 ADORA1 3/4885ADORA2A 2/4885SLC22A12 851/4885
US-20040259865-A1 Pyrimidone compounds and pharmaceutical compositions containing the same ADORA2A, ADORA1, ADORA3 ADORA1 2/4885ADORA2A 1/4885SLC22A12 1051/4885
US-20060270674-A1 Pharmaceutical composition promoting defecation ADORA2B, ADORA2A, ADORA1 ADORA1 3/4885ADORA2A 2/4885SLC22A12 849/4885
US-20030171383-A1 Medicinal compositions promoting bowel movement ADORA2A, ADORA3, ADORA2B ADORA1 4/4885ADORA2A 1/4885SLC22A12 733/4885

“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.