SCHEMBL20160714

SCHEMBL20160714

CC(C)OC(=O)c1cc[n+](O)cc1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 6/20 0.60
CA1 P00915 6/20 0.60
CA2 P00918 6/20 0.60
CA7 P43166 6/20 0.60
CA9 Q16790 6/20 0.60
CA14 Q9ULX7 6/20 0.60
PDCD1 Q15116 1/20 0.55
CD274 Q9NZQ7 1/20 0.55
CYP4F2 P78329 1/20 0.51
CYP4A11 Q02928 1/20 0.51
ALDH1A1 P00352 5/20 0.47
NPC1 O15118 4/20 0.47
RAB9A P51151 4/20 0.47
HTT P42858 2/20 0.47
SMN1; SMN2 Q16637 2/20 0.47
LMNA P02545 1/20 0.47
MEN1 O00255 2/20 0.44
KMT2A Q03164 2/20 0.44
MMP1 P03956 1/20 0.43
MMP2 P08253 1/20 0.43

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
SCHEMBL701832 0.83 CA12 (0.83) CA12CA1CA2CA7CA9
SCHEMBL18312612 0.82 CA12 (0.58) CA12CA1CA2CA7CA9
SCHEMBL27667932 0.81 CA12 (0.79) CA12CA1CA2CA7CA9
SCHEMBL27668240 0.81 CA12 (0.79) CA12CA1CA2CA7CA9
SCHEMBL27647565 0.81 CA12 (0.79) CA12CA1CA2CA7CA9
SCHEMBL28761675 0.81 CA12 (0.79) CA12CA1CA2CA7CA9
SCHEMBL27667925 0.81 CA12 (0.79) CA12CA1CA2CA7CA9
SCHEMBL27955902 0.81 CA12 (0.79) CA12CA1CA2CA7CA9
SCHEMBL27667912 0.81 CA12 (0.79) CA12CA1CA2CA7CA9
SCHEMBL27667911 0.81 CA12 (0.79) CA12CA1CA2CA7CA9

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-11056705-B2 Organic anolyte materials for flow batteries THE REGENTS OF THE UNIVERSITY OF MICHIGAN (US) 2021-07-06 US disclosed
US-20180138539-A1 ORGANIC ANOLYTE MATERIALS FOR FLOW BATTERIES THE REGENTS OF THE UNIVERSITY OF MICHIGAN 2018-05-17 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 (2 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-20180138539-A1 ORGANIC ANOLYTE MATERIALS FOR FLOW BATTERIES NOX4, NDUFS4, CYBB CA12 622/4885CA1 294/4885CA2 648/4885
US-11056705-B2 Organic anolyte materials for flow batteries NOX4, NDUFS4, CYBB CA12 622/4885CA1 294/4885CA2 648/4885

“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.