SCHEMBL2054498

SCHEMBL2054498

COC(=O)c1cc([C@@H](O)CN(CCCCc2ccc(CCCCNC(=O)OCc3ccccc3)cc2)C[C@H](O)c2ccc(OCc3ccccc3)c(C(=O)OC)c2)ccc1OCc1ccccc1

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 3/20 0.42
MTNR1B P49286 3/20 0.42
F2 P00734 1/20 0.39
F7 P08709 1/20 0.39
MAPT P10636 2/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
HTT P42858 1/20 0.39
KDM4E B2RXH2 2/20 0.38
ALDH1A1 P00352 1/20 0.38
TGM2 P21980 1/20 0.38
FOLH1 Q04609 1/20 0.38
CHRNB2 P17787 1/20 0.38
CHRNB4 P30926 1/20 0.38
CHRNA3 P32297 1/20 0.38
CHRNA4 P43681 1/20 0.38
CYP3A4 P08684 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
SCHEMBL966754 0.88 ADRB2 (0.46) MTNR1AMTNR1BF2F7MAPT
SCHEMBL966753 0.88 ADRB2 (0.46) MTNR1AMTNR1BF2F7MAPT
SCHEMBL2100994 0.87 ADRB2 (0.42) MTNR1AMTNR1BHTTKDM4ETGM2
SCHEMBL2100995 0.87 ADRB2 (0.42) MTNR1AMTNR1BHTTKDM4ETGM2
SCHEMBL2054497 0.87 ADRB2 (0.42) MTNR1AMTNR1BHTTKDM4ETGM2
SCHEMBL967763 0.86 ADRB2 (0.45) MTNR1AMTNR1BHTTTGM2
SCHEMBL967764 0.86 ADRB2 (0.45) MTNR1AMTNR1BHTTTGM2
SCHEMBL967765 0.86 ADRB2 (0.45) MTNR1AMTNR1BHTTTGM2
SCHEMBL965213 0.83 MTNR1A (0.38) MTNR1AMTNR1BL3MBTL1HTTALDH1A1
SCHEMBL965212 0.83 MTNR1A (0.38) MTNR1AMTNR1BL3MBTL1HTTALDH1A1

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8163758-B2 Phenyl substituted pyrazinoylguanidine sodium channel blockers possessing beta agonist activity PARION SCIENCES, INC. (US) 2012-04-24 US disclosed
US-20110008268-A1 PHENYL SUBSTITUTED PYRAZINOYLGUANIDINE SODIUM CHANNEL BLOCKERS POSSESSING BETA AGONIST ACTIVITY PARION SCIENCES, INC. (US) 2011-01-13 US 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 (1 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-20110008268-A1 PHENYL SUBSTITUTED PYRAZINOYLGUANIDINE SODIUM CHANNEL BLOCKERS POSSESSING BETA AGONIST ACTIVITY CACNA1C, CACNA1B, CACNA1G MTNR1A 1067/4885MTNR1B 361/4885F2 3987/4885

“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.