SCHEMBL5451352

SCHEMBL5451352

CCC(=O)Nc1ncc(-c2ccnc(C)c2)c(-c2cccc(F)c2)n1

nearest known ligand 0.51

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
WNT3A P56704 10/20 0.51
ADORA1 P30542 3/20 0.50
ADORA3 P0DMS8 2/20 0.44
ADORA2A P29274 2/20 0.44
ADORA2B P29275 2/20 0.44
MAPK1 P28482 1/20 0.43
MAPK14 Q16539 1/20 0.43
CLK2 P49760 1/20 0.43
CLK3 P49761 1/20 0.43
DYRK1A Q13627 1/20 0.43
NPC1 O15118 2/20 0.42
RAB9A P51151 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
TP53 P04637 1/20 0.42
POLB P06746 1/20 0.42
KMT2A Q03164 1/20 0.42
ABL1 P00519 1/20 0.42

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
SCHEMBL5453865 0.92 ADORA1 (0.52) WNT3AADORA1ADORA3ADORA2AADORA2B
SCHEMBL5456365 0.89 ADORA1 (0.56) WNT3AADORA1ADORA3ADORA2AADORA2B
SCHEMBL5450282 0.84 WNT3A (0.45) WNT3AADORA1ADORA3ADORA2AADORA2B
SCHEMBL5450214 0.81 ADORA1 (0.61) ADORA1ADORA3ADORA2AADORA2BMAPK14
SCHEMBL5451407 0.78 ADORA1 (0.55) ADORA1ADORA2AMAPK14
SCHEMBL5461691 0.77 ADORA1 (0.69) ADORA1ADORA3ADORA2AADORA2BMAPK14
SCHEMBL5453900 0.76 ADORA1 (0.42) ADORA1ADORA3ADORA2AADORA2BMAPK14
SCHEMBL5455439 0.74 ADORA1 (0.45) ADORA1ADORA3ADORA2AADORA2BSMN1; SMN2
SCHEMBL5452581 0.74 ADORA1 (0.48) ADORA1ADORA3ADORA2AADORA2BMAPK14
SCHEMBL5448826 0.72 ADORA1 (0.53) ADORA1ADORA3ADORA2AADORA2BMAPK14

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 WNT3A 462/4885ADORA1 3/4885ADORA3 4/4885
US-20040259865-A1 Pyrimidone compounds and pharmaceutical compositions containing the same ADORA2A, ADORA1, ADORA3 WNT3A 883/4885ADORA1 2/4885ADORA3 3/4885
US-20060270674-A1 Pharmaceutical composition promoting defecation ADORA2B, ADORA2A, ADORA1 WNT3A 542/4885ADORA1 3/4885ADORA3 4/4885
US-20030171383-A1 Medicinal compositions promoting bowel movement ADORA2A, ADORA3, ADORA2B WNT3A 183/4885ADORA1 4/4885ADORA3 2/4885

“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.