Sugi Predict

Sugi Predict / Compounds / SCHEMBL13623241

SCHEMBL13623241

SCHEMBL13623241

S=C=NCCc1cc(CCN=C=S)cc(CCN=C=S)c1

nearest known ligand 0.64

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ MIF P14174 11/20 0.64
▸ TRPA1 O75762 4/20 0.64
▸ CYP2E1 P05181 1/20 0.64
▸ CYP2A6 P11509 1/20 0.64
▸ HIF1A Q16665 1/20 0.64
▸ CYP2A13 Q16696 1/20 0.64
▸ EPAS1 Q99814 1/20 0.64
▸ NAAA Q02083 6/20 0.45
▸ ALDH1A1 P00352 1/20 0.39
▸ CYP3A4 P08684 1/20 0.39
▸ HPGD P15428 1/20 0.39
▸ KEAP1 Q14145 1/20 0.37
▸ NFE2L2 Q16236 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
SCHEMBL17050033 0.87 MIF (0.52) MIFTRPA1CYP2E1CYP2A6HIF1A
SCHEMBL332410 0.84 MIF (0.79) MIFTRPA1CYP2E1CYP2A6HIF1A
SCHEMBL1981190 0.80 MIF (0.49) MIFTRPA1CYP2E1CYP2A6HIF1A
SCHEMBL8763660 0.78 MIF (0.70) MIFTRPA1CYP2E1CYP2A6HIF1A
Phenethylisothiocyanate SCHEMBL156960 0.78 MIF (1.00) MIFTRPA1CYP2E1CYP2A6HIF1A
Phenethylisothiocyanate SCHEMBL27616786 0.78 MIF (1.00) MIFTRPA1CYP2E1CYP2A6HIF1A
SCHEMBL2945386 0.78 MIF (0.65) MIFTRPA1CYP2E1CYP2A6HIF1A
SCHEMBL30668504 0.75 MIF (1.00) MIFTRPA1CYP2E1CYP2A6HIF1A
SCHEMBL4701003 0.75 MIF (0.67) MIFTRPA1CYP2E1CYP2A6HIF1A
SCHEMBL17971512 0.75 MIF (1.00) MIFTRPA1CYP2E1CYP2A6HIF1A

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-9586907-B2 Isothiocyanate compounds, pharmaceutical compositions, and uses thereof RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 2017-03-07 — — US disclosed
US-20150246887-A1 ISOTHIOCYANATE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS, AND USES THEREOF RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY 2015-09-03 — — US disclosed
US-8859798-B2 Isothiocyanate compounds, pharmaceutical compositions, and uses thereof RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 2014-10-14 — — US disclosed
US-8859798-B2 Isothiocyanate compounds, pharmaceutical compositions, and uses thereof RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 2014-10-14 — — US disclosed
US-20090291989-A1 ISOTHIOCYANATE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS, AND USES THEREOF UNIVERSITY OF MEDICINE AND DENTISTRY OF NEW JERSEY (US) 2009-11-26 — — US disclosed
US-20090291989-A1 ISOTHIOCYANATE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS, AND USES THEREOF UNIVERSITY OF MEDICINE AND DENTISTRY OF NEW JERSEY (US) 2009-11-26 — — 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-20150246887-A1 ISOTHIOCYANATE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS, AND USES THEREOF TST, TREH, NFATC1 MIF 545/4885TRPA1 93/4885CYP2E1 739/4885
US-20090291989-A1 ISOTHIOCYANATE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS, AND USES THEREOF TST, TREH, NFATC1 MIF 545/4885TRPA1 93/4885CYP2E1 739/4885

“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.