SCHEMBL2054479

SCHEMBL2054479

CCCCCCCCCCCCNC[C@H](O)c1ccc(OCc2ccccc2)c(C(=O)OC)c1

nearest known ligand 0.49

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ADRB2 P07550 6/20 0.49
ADRB1 P08588 6/20 0.49
ADRB3 P13945 4/20 0.49
KDM4E B2RXH2 2/20 0.47
TDP1 Q9NUW8 2/20 0.47
ABCB1 P08183 4/20 0.44
DRD2 P14416 2/20 0.43
DRD1 P21728 2/20 0.43
DRD4 P21917 2/20 0.43
DRD3 P35462 2/20 0.43
F2 P00734 1/20 0.43
F7 P08709 1/20 0.43
KCNH2 Q12809 1/20 0.42
ALDH1A1 P00352 1/20 0.42
SMN1; SMN2 Q16637 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
SCHEMBL964647 0.86 ADRB2 (0.44) ADRB2ADRB1ADRB3KDM4ETDP1
SCHEMBL966754 0.84 ADRB2 (0.46) ADRB2ADRB1ADRB3KDM4ETDP1
SCHEMBL966753 0.84 ADRB2 (0.46) ADRB2ADRB1ADRB3KDM4ETDP1
SCHEMBL11919014 0.83 ADRB1 (0.49) ADRB2ADRB1ADRB3KDM4EABCB1
SCHEMBL2054490 0.83 ADRB2 (0.60) ADRB2ADRB1ADRB3KDM4EDRD2
SCHEMBL11748288 0.81 ADRB2 (0.49) ADRB2ADRB1ADRB3KDM4ETDP1
SCHEMBL14080472 0.81 ADRB2 (0.48) ADRB2ADRB1ADRB3KDM4EF2
SCHEMBL14080487 0.81 ADRB2 (0.48) ADRB2ADRB1ADRB3KDM4EF2
SCHEMBL4670569 0.81 ADRB2 (0.48) ADRB2ADRB1ADRB3KDM4EF2
SCHEMBL965193 0.80 F2 (0.49) ADRB2ADRB1ADRB3KDM4EF2

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 ADRB2 40/4885ADRB1 42/4885ADRB3 62/4885

“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.