SCHEMBL12574366

SCHEMBL12574366

O=C(N[C@@H](CS)C(=O)O)c1cccc(C(=O)N[C@@H](CS)C(=O)O)c1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA1 P00915 3/20 0.57
CA2 P00918 3/20 0.57
FNTA P49354 6/20 0.51
FNTB P49356 6/20 0.51
GPR132 Q9UNW8 1/20 0.50
CA12 O43570 1/20 0.49
CA9 Q16790 1/20 0.49
PGGT1B P53609 2/20 0.48
CTRB1 P17538 1/20 0.47
KDM4E B2RXH2 1/20 0.47
MAPT P10636 1/20 0.47
THRB P10828 1/20 0.47
ALOX15 P16050 1/20 0.47
NFKB1 P19838 1/20 0.47
PTGS2 P35354 1/20 0.47
THPO P40225 1/20 0.47
RECQL P46063 1/20 0.47
BLM P54132 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
ACE P12821 2/20 0.47

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
SCHEMBL12636075 1.00 CA1 (0.57) CA1CA2FNTAFNTBGPR132
SCHEMBL989156 0.89 CA2 (0.65) CA1CA2FNTAFNTBCA12
SCHEMBL989155 0.89 CA2 (0.65) CA1CA2FNTAFNTBCA12
SCHEMBL3447634 0.89 CA2 (0.65) CA1CA2FNTAFNTBCA12
SCHEMBL28329040 0.89 TAS1R3 (0.57) CA1CA2FNTAFNTBKDM4E
SCHEMBL23344426 0.89 CA2 (0.59) CA1CA2FNTAFNTBCA12
SCHEMBL22989204 0.89 CA2 (0.59) CA1CA2FNTAFNTBCA12
SCHEMBL12574343 0.87 CA1 (0.47) CA1CA2FNTAFNTBGPR132
SCHEMBL12574347 0.86 CA1 (0.48) CA1CA2FNTAFNTBGPR132
SCHEMBL12334383 0.85 CA1 (0.60) CA1CA2CA12CA9KDM4E

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-8575218-B2 Thiol-containing compounds for the removal of elements from tissues and formulations therefor THE UNIVERSITY OF KENTUCKY RESEARCH FOUNDATION (US) 2013-11-05 US disclosed
US-8575218-B2 Thiol-containing compounds for the removal of elements from tissues and formulations therefor THE UNIVERSITY OF KENTUCKY RESEARCH FOUNDATION (US) 2013-11-05 US disclosed
US-20110160150-A1 THIOL-CONTAINING COMPOUNDS FOR THE REMOVAL OF ELEMENTS FROM TISSUES AND FORMULATIONS THEREFOR THE UNIVERSITY OF KENTUCKY RESEARCH FOUNDATION 2011-06-30 US disclosed
US-20110160150-A1 THIOL-CONTAINING COMPOUNDS FOR THE REMOVAL OF ELEMENTS FROM TISSUES AND FORMULATIONS THEREFOR THE UNIVERSITY OF KENTUCKY RESEARCH FOUNDATION 2011-06-30 US disclosed
US-20110076246-A1 THIOL-CONTAINING COMPOUNDS FOR THE REMOVAL OF ELEMENTS FROM CONTAMINATED MILIEU AND METHODS OF USE HALEY BOYD E 2011-03-31 US disclosed
US-20110076246-A1 THIOL-CONTAINING COMPOUNDS FOR THE REMOVAL OF ELEMENTS FROM CONTAMINATED MILIEU AND METHODS OF USE HALEY BOYD E 2011-03-31 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-20110160150-A1 THIOL-CONTAINING COMPOUNDS FOR THE REMOVAL OF ELEMENTS FROM TISSUES AND FORMULATIONS THEREFOR SLC39A11, TST, SLC39A14 CA1 276/4885CA2 445/4885FNTA 2618/4885
US-20110076246-A1 THIOL-CONTAINING COMPOUNDS FOR THE REMOVAL OF ELEMENTS FROM CONTAMINATED MILIEU AND METHODS OF USE TST, MPST, ARSA CA1 7/4885CA2 37/4885FNTA 4119/4885

“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.