SCHEMBL3559860

SCHEMBL3559860

CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(=O)Nc4ccc(SSc5ccc(NC(=S)Nc6ccc(C(=O)O)c(-c7c8ccc(=O)cc-8oc8cc(O)ccc78)c6)cc5)cc4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1

nearest known ligand 0.47

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ NPY4R P50391 3/20 0.47
▸ TGM2 P21980 1/20 0.46
▸ TLR7 Q9NYK1 1/20 0.43
▸ CA1 P00915 6/20 0.43
▸ CA2 P00918 6/20 0.43
▸ CA9 Q16790 6/20 0.43
▸ CA12 O43570 1/20 0.42
▸ CA7 P43166 1/20 0.41
▸ AVPR2 P30518 1/20 0.40
▸ OPRD1 P41143 4/20 0.40

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
SCHEMBL3560391 0.87 TGM2 (0.49) NPY4RTGM2TLR7CA1CA2
SCHEMBL3560239 0.86 TGM2 (0.44) NPY4RTGM2TLR7CA1CA2
SCHEMBL3550993 0.85 TGM2 (0.53) NPY4RTGM2TLR7AVPR2
SCHEMBL13114576 0.84 CA1 (0.38) CA1CA2CA9CA12CA7
SCHEMBL3554432 0.83 TGM2 (0.50) NPY4RTGM2TLR7AVPR2
SCHEMBL3556799 0.83 TGM2 (0.50) NPY4RTGM2TLR7CA1CA2
SCHEMBL13135019 0.82 NPY4R (0.47) NPY4RTGM2TLR7AVPR2
SCHEMBL13134614 0.81 TGM2 (0.49) NPY4RTGM2TLR7AVPR2
SCHEMBL13135699 0.79 TGM2 (0.48) NPY4RTGM2TLR7AVPR2
SCHEMBL3555484 0.78 TGM2 (0.50) NPY4RTGM2TLR7AVPR2

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-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

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 NPY4R 4085/4885TGM2 749/4885TLR7 3201/4885

“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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