SCHEMBL13114574

SCHEMBL13114574

O=C(O)c1cc(NC(=S)Nc2ccc(SSc3ccc(NC(=S)Nc4ccc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c4)cc3)cc2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12

nearest known ligand 0.72

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ CA9 Q16790 17/20 0.72
▸ CA1 P00915 16/20 0.72
▸ CA2 P00918 16/20 0.72
▸ CA12 O43570 7/20 0.69
▸ CA7 P43166 2/20 0.62
▸ CA14 Q9ULX7 3/20 0.61
▸ DNASE1L3 Q13609 1/20 0.59
▸ PRMT1 Q99873 1/20 0.59
▸ USP2 O75604 1/20 0.58
▸ L3MBTL1 Q9Y468 1/20 0.58

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
SCHEMBL2234764 0.90 CA9 (0.83) CA9CA1CA2CA12CA7
SCHEMBL15828111 0.90 CA9 (0.83) CA9CA1CA2CA12CA7
SCHEMBL23169164 0.87 CA9 (0.78) CA9CA1CA2CA12CA7
SCHEMBL23169384 0.85 CA9 (0.76) CA9CA1CA2CA12CA7
SCHEMBL12231697 0.85 CA9 (0.75) CA9CA1CA2CA12CA7
SCHEMBL29699213 0.85 CA9 (0.78) CA9CA1CA2CA12CA7
SCHEMBL13097493 0.85 CA9 (0.75) CA9CA1CA2CA12CA7
SCHEMBL412012 0.85 CA9 (0.78) CA9CA1CA2CA12CA7
SCHEMBL17974603 0.84 DNASE1L3 (0.66) CA9CA1CA2CA12CA7
SCHEMBL14163754 0.84 CA9 (1.00) CA9CA1CA2CA12CA7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7820833-B2 Dithio compounds MARQUETTE UNIVERSITY (US) 2010-10-26 — — US disclosed
US-7820833-B2 Dithio compounds MARQUETTE UNIVERSITY (US) 2010-10-26 — — US disclosed
US-20070054410-A1 include at least one fluorophore; may be used as reagents for detecting thiol-containing compounds; fluorescein isothiocyantate/rhodamine B diamino phenyl disulfide compound MARQUETTE UNIVERSITY 2007-03-08 — — US disclosed
US-20070054410-A1 include at least one fluorophore; may be used as reagents for detecting thiol-containing compounds; fluorescein isothiocyantate/rhodamine B diamino phenyl disulfide compound MARQUETTE UNIVERSITY 2007-03-08 — — 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-20070054410-A1 include at least one fluorophore; may be used as reagents for detecting thiol-containing compounds; fluorescein isothiocyantate/rhodamine B diamino phenyl disulfide compound TST, PFAS, SQOR CA9 3019/4885CA1 3014/4885CA2 3759/4885

“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.

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