SCHEMBL5453709

SCHEMBL5453709

Cc1cnccc1-c1cnc(N)nc1-c1cccc(F)c1

nearest known ligand 0.48

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 12/20 0.48
ADORA2A P29274 10/20 0.48
SLC22A12 Q96S37 1/20 0.42
RPS6KA3 P51812 1/20 0.42
ADORA2B P29275 2/20 0.41
DHFR P00374 1/20 0.41
ADORA3 P0DMS8 1/20 0.41
PDE10A Q9Y233 1/20 0.40
MTOR P42345 1/20 0.39
S1PR1 P21453 1/20 0.39
CCNT1 O60563 1/20 0.39
CCNA2 P20248 1/20 0.39
CDK2 P24941 1/20 0.39
CDK9 P50750 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
SCHEMBL5454611 0.85 ADORA1 (0.45) ADORA1ADORA2ASLC22A12ADORA2BDHFR
SCHEMBL5447978 0.83 ADORA1 (0.69) ADORA1ADORA2AADORA2BDHFRADORA3
SCHEMBL5455467 0.80 ADORA1 (0.64) ADORA1ADORA2ARPS6KA3ADORA2BDHFR
SCHEMBL5242020 0.79 ADORA1 (0.49) ADORA1ADORA2AADORA2BDHFRCCNT1
SCHEMBL5451407 0.79 ADORA1 (0.55) ADORA1ADORA2ARPS6KA3
SCHEMBL5459579 0.77 ADORA1 (0.55) ADORA1ADORA2AADORA2BDHFRCCNT1
SCHEMBL5460965 0.76 ADORA1 (0.53) ADORA1ADORA2AADORA2BDHFRCCNT1
Ammonia Solution, Strong SCHEMBL5454694 0.75 ADORA1 (0.52) ADORA1ADORA2AADORA2BDHFRCCNT1
SCHEMBL1554437 0.73 ADORA1 (0.57) ADORA1ADORA2ARPS6KA3ADORA2BDHFR
SCHEMBL5241134 0.73 CCNA2 (0.47) ADORA1ADORA2AADORA2BDHFRCCNT1

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.