SCHEMBL5453984

SCHEMBL5453984

Nc1ncc(-c2ccncc2)c(-c2ccccc2)n1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 16/20 1.00
ADORA2A P29274 11/20 1.00
CDK5 Q00535 1/20 0.58
CDK5R1 Q15078 1/20 0.58
KMT2A Q03164 2/20 0.56
GFER P55789 1/20 0.56

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
SCHEMBL10480093 1.00 ADORA1 (1.00) ADORA1ADORA2ACDK5CDK5R1KMT2A
SCHEMBL5449788 0.93 ADORA1 (0.87) ADORA1ADORA2ACDK5CDK5R1KMT2A
SCHEMBL4582424 0.91 ADORA1 (0.83) ADORA1ADORA2AKMT2AGFER
Ammonia Solution, Strong SCHEMBL28877790 0.90 ADORA1 (0.81) ADORA1ADORA2AKMT2AGFER
SCHEMBL5456463 0.85 ADORA1 (0.74) ADORA1ADORA2ACDK5CDK5R1KMT2A
SCHEMBL28118705 0.85 ADORA1 (0.74) ADORA1ADORA2AKMT2AGFER
SCHEMBL7210550 0.84 ADORA1 (0.75) ADORA1ADORA2ACDK5CDK5R1KMT2A
SCHEMBL7222483 0.84 ADORA1 (0.75) ADORA1ADORA2ACDK5CDK5R1KMT2A
SCHEMBL5450249 0.83 ADORA1 (0.70) ADORA1ADORA2ACDK5CDK5R1KMT2A
SCHEMBL5447978 0.82 ADORA1 (0.69) ADORA1ADORA2ACDK5CDK5R1KMT2A

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 2/4885CDK5 2557/4885
US-20040259865-A1 Pyrimidone compounds and pharmaceutical compositions containing the same ADORA2A, ADORA1, ADORA3 ADORA1 2/4885ADORA2A 1/4885CDK5 950/4885
US-20060270674-A1 Pharmaceutical composition promoting defecation ADORA2B, ADORA2A, ADORA1 ADORA1 3/4885ADORA2A 2/4885CDK5 2218/4885
US-20030171383-A1 Medicinal compositions promoting bowel movement ADORA2A, ADORA3, ADORA2B ADORA1 4/4885ADORA2A 1/4885CDK5 2424/4885

“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.