SCHEMBL3554432

SCHEMBL3554432

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

nearest known ligand 0.50

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ TGM2 P21980 1/20 0.50
▸ NPY4R P50391 3/20 0.47
▸ FPR2 P25090 4/20 0.42
▸ AVPR2 P30518 4/20 0.41
▸ CHRM1 P11229 3/20 0.40
▸ TLR7 Q9NYK1 1/20 0.38
▸ MEN1 O00255 1/20 0.38
▸ USP2 O75604 1/20 0.38
▸ POLB P06746 1/20 0.38
▸ PPARG P37231 1/20 0.38
▸ BLM P54132 1/20 0.38
▸ KMT2A Q03164 1/20 0.38
▸ RXFP1 Q9HBX9 1/20 0.38
▸ NCOR2 Q9Y618 1/20 0.38
▸ MMP2 P08253 2/20 0.38
▸ SLC6A2 P23975 1/20 0.37
▸ SLC6A4 P31645 1/20 0.37
▸ SLC6A3 Q01959 1/20 0.37

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 0.94 TGM2 (0.49) TGM2NPY4RFPR2AVPR2TLR7
SCHEMBL13135019 0.92 NPY4R (0.47) TGM2NPY4RFPR2AVPR2CHRM1
SCHEMBL3555484 0.89 TGM2 (0.50) TGM2NPY4RFPR2AVPR2CHRM1
SCHEMBL13114579 0.83 TGM2 (0.58) TGM2NPY4RFPR2AVPR2CHRM1
SCHEMBL3559860 0.83 NPY4R (0.47) TGM2NPY4RAVPR2TLR7
SCHEMBL13134614 0.81 TGM2 (0.49) TGM2NPY4RFPR2AVPR2CHRM1
SCHEMBL3556799 0.81 TGM2 (0.50) TGM2NPY4RFPR2AVPR2TLR7
SCHEMBL13135018 0.81 TGM2 (0.54) TGM2NPY4RFPR2AVPR2CHRM1
SCHEMBL13135699 0.80 TGM2 (0.48) TGM2NPY4RFPR2AVPR2CHRM1
SCHEMBL12870952 0.79 TGM2 (0.60) TGM2NPY4RFPR2AVPR2CHRM1

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 6 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-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 749/4885NPY4R 4085/4885FPR2 424/4885

“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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