SCHEMBL938796

SCHEMBL938796

CC(C)(C)OC(=O)NCCCCc1ccc(NCCN(C[C@H](O)[C@H](O)CO)C[C@H](O)[C@H](O)CO)cc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.40
CA1 P00915 6/20 0.40
CA2 P00918 6/20 0.40
GAA P10253 2/20 0.39
POLB P06746 1/20 0.39
NAMPT P43490 1/20 0.39
SIGMAR1 Q99720 2/20 0.38
MMP1 P03956 2/20 0.37
MMP9 P14780 2/20 0.37
MMP2 P08253 1/20 0.37
MMP7 P09237 1/20 0.37
MMP12 P39900 1/20 0.37
MMP13 P45452 1/20 0.37
MMP3 P08254 1/20 0.37
NPSR1 Q6W5P4 1/20 0.36
MEN1 O00255 1/20 0.36
KMT2A Q03164 1/20 0.36
PTPRB P23467 1/20 0.36
CA12 O43570 1/20 0.36
CA9 Q16790 1/20 0.36

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
SCHEMBL2334375 0.85 CA1 (0.48) TDP1CA1CA2CA12CA9
SCHEMBL12944586 0.79 TDP1 (0.42) TDP1CA1CA2GAAPOLB
SCHEMBL937283 0.78 CA1 (0.50) TDP1CA1CA2GAAPOLB
SCHEMBL938970 0.77 TDP1 (0.40) TDP1CA1CA2GAAPOLB
SCHEMBL938765 0.76 CA1 (0.54) TDP1CA1CA2GAAPOLB
SCHEMBL31307113 0.74 TDP1 (0.58) TDP1CA1CA2GAAPOLB
SCHEMBL937790 0.74 MAOA (0.56) TDP1CA1CA2GAAPOLB
SCHEMBL23291263 0.74 NAMPT (0.53) TDP1CA1CA2NAMPTCA12
SCHEMBL966019 0.74 CA1 (0.48) TDP1CA1CA2GAAPOLB
SCHEMBL938798 0.74 MEN1 (0.43) TDP1GAAPOLBSIGMAR1MMP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7875619-B2 N-[4-(4-{2-[bis-((2S,3R)-2,3,4-trihydroxybutyl)amino]ethylamino}phenyl)butyl]-N'-(3,5-diamino-6-chloropyrazine-2-carbonyl)guanidine trihydrochloride; treating chronic bronchitis, cystic fibrosis, ventilator-induced pneumonia, asthma, chronic obstructive pulmonary disease, pneumonia and emphysema PARION SCIENCES, INC. (US) 2011-01-25 US disclosed
US-7875619-B2 N-[4-(4-{2-[bis-((2S,3R)-2,3,4-trihydroxybutyl)amino]ethylamino}phenyl)butyl]-N'-(3,5-diamino-6-chloropyrazine-2-carbonyl)guanidine trihydrochloride; treating chronic bronchitis, cystic fibrosis, ventilator-induced pneumonia, asthma, chronic obstructive pulmonary disease, pneumonia and emphysema PARION SCIENCES, INC. (US) 2011-01-25 US disclosed
US-20060142581-A1 Hetero substitued sodium channel blockers PARION SCIENCES, INC. (US) 2006-06-29 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-20060142581-A1 Hetero substitued sodium channel blockers SCN2B, CACNA1B, CACNA1G TDP1 4269/4885CA1 2788/4885CA2 329/4885

“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.