SCHEMBL5454640

SCHEMBL5454640

CCNc1ncc(-c2cc[nH]c(=O)c2)c(-c2cccc(F)c2)n1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 12/20 0.41
CASP1 P29466 12/20 0.41
CASP7 P55210 12/20 0.41
USP2 O75604 11/20 0.41
ALDH1A1 P00352 11/20 0.41
HIF1A Q16665 10/20 0.41
HSD17B10 Q99714 10/20 0.41
MEN1 O00255 8/20 0.41
KMT2A Q03164 8/20 0.41
CYP3A4 P08684 6/20 0.41
CYP2D6 P10635 6/20 0.41
GLA P06280 5/20 0.41
HPGD P15428 4/20 0.41
ALOX15 P16050 2/20 0.41
CLK4 Q9HAZ1 2/20 0.41
HBB P68871 2/20 0.41
BRCA1 P38398 1/20 0.41
MAP4K4 O95819 1/20 0.40
ADORA1 P30542 5/20 0.39
SMN1; SMN2 Q16637 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
SCHEMBL5454656 0.88 ADORA1 (0.44) CYP1A2USP2ALDH1A1CYP3A4CLK4
SCHEMBL5453900 0.81 ADORA1 (0.42) CYP1A2CASP1CASP7USP2ALDH1A1
SCHEMBL5448826 0.80 ADORA1 (0.53) CYP1A2CASP1CASP7USP2ALDH1A1
SCHEMBL5455439 0.80 ADORA1 (0.45) CYP1A2CASP1CASP7USP2ALDH1A1
SCHEMBL5454050 0.80 ADORA1 (0.49) KMT2AMAP4K4ADORA1ADORA2AADORA2B
SCHEMBL5450282 0.80 WNT3A (0.45) MAP4K4ADORA1ADORA3ADORA2AADORA2B
SCHEMBL5451867 0.72 ADORA1 (0.48) ADORA1ADORA3ADORA2AADORA2BPTGS2
SCHEMBL5453865 0.69 ADORA1 (0.52) ADORA1SMN1; SMN2ADORA3ADORA2AADORA2B
SCHEMBL5452581 0.69 ADORA1 (0.48) CLK4MAP4K4ADORA1ADORA3ADORA2A
SCHEMBL5456365 0.67 ADORA1 (0.56) ALDH1A1HPGDADORA1SMN1; SMN2ADORA3

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 CYP1A2 518/4885CASP1 3704/4885CASP7 3393/4885
US-20040259865-A1 Pyrimidone compounds and pharmaceutical compositions containing the same ADORA2A, ADORA1, ADORA3 CYP1A2 503/4885CASP1 2331/4885CASP7 2012/4885
US-20060270674-A1 Pharmaceutical composition promoting defecation ADORA2B, ADORA2A, ADORA1 CYP1A2 702/4885CASP1 3479/4885CASP7 3256/4885
US-20030171383-A1 Medicinal compositions promoting bowel movement ADORA2A, ADORA3, ADORA2B CYP1A2 749/4885CASP1 2347/4885CASP7 1640/4885

“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.