SCHEMBL3556799

SCHEMBL3556799

CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)c4ccccc4SSc4ccccc4C(=O)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1

nearest known ligand 0.50

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ TGM2 P21980 1/20 0.50
▸ AVPR2 P30518 4/20 0.46
▸ TLR7 Q9NYK1 1/20 0.45
▸ NPY4R P50391 3/20 0.45
▸ ADRA1D P25100 1/20 0.43
▸ ADRA1A P35348 1/20 0.43
▸ ADRA1B P35368 1/20 0.43
▸ CA9 Q16790 5/20 0.42
▸ CA1 P00915 4/20 0.42
▸ CA2 P00918 4/20 0.42
▸ FPR2 P25090 2/20 0.42
▸ BTK Q06187 1/20 0.41
▸ CA12 O43570 2/20 0.41
▸ CA14 Q9ULX7 1/20 0.41

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
SCHEMBL13134614 0.94 TGM2 (0.49) TGM2AVPR2TLR7NPY4RADRA1D
SCHEMBL13135699 0.93 TGM2 (0.48) TGM2AVPR2TLR7NPY4RADRA1D
SCHEMBL3555484 0.93 TGM2 (0.50) TGM2AVPR2TLR7NPY4RADRA1D
SCHEMBL3560391 0.88 TGM2 (0.49) TGM2AVPR2TLR7NPY4RADRA1D
SCHEMBL13114580 0.87 TGM2 (0.59) TGM2AVPR2TLR7NPY4RFPR2
SCHEMBL3559860 0.83 NPY4R (0.47) TGM2AVPR2TLR7NPY4RCA9
SCHEMBL3554432 0.81 TGM2 (0.50) TGM2AVPR2TLR7NPY4RFPR2
SCHEMBL13135019 0.81 NPY4R (0.47) TGM2AVPR2TLR7NPY4RFPR2
SCHEMBL18087519 0.79 TGM2 (0.62) TGM2AVPR2TLR7NPY4RFPR2
SCHEMBL3555463 0.78 TGM2 (0.47) TGM2AVPR2TLR7NPY4RFPR2

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 5 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
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 TGM2 749/4885AVPR2 4216/4885TLR7 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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