Isothiocyanate

Isothiocyanate

SCHEMBL330985

Cc1cccc(C)c1C.N=C=S.N=C=S.N=C=S

nearest known ligand 0.46

Full drug profile on Sugi Atlas →

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 2/20 0.46
ATM Q13315 1/20 0.46
CYP2A6 P11509 2/20 0.41
CYP1A2 P05177 1/20 0.41
MAPT P10636 3/20 0.41
ALDH1A1 P00352 3/20 0.41
TSHR P16473 2/20 0.40
KEAP1 Q14145 1/20 0.40
NFE2L2 Q16236 1/20 0.40
ACHE P22303 1/20 0.40
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
CA7 P43166 1/20 0.39
CA9 Q16790 1/20 0.39
RAPGEF4 Q8WZA2 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.38
HTR1B P28222 1/20 0.36
KMT2A Q03164 1/20 0.36
CD44 P16070 1/20 0.35

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
Carbimide SCHEMBL28669493 0.88 TRPA1 (0.50) TRPA1ATMCYP2A6CYP1A2MAPT
SCHEMBL57485 0.83 TRPA1 (0.46) TRPA1ATMCYP2A6CYP1A2MAPT
SCHEMBL29773079 0.83 TRPA1 (0.46) TRPA1ATMCYP2A6CYP1A2MAPT
SCHEMBL112222 0.83 TRPA1 (0.46) TRPA1ATMCYP2A6CYP1A2MAPT
O-Xylene SCHEMBL4079935 0.82 TSHR (0.62) CYP2A6CYP1A2MAPTALDH1A1TSHR
O-Xylene SCHEMBL27996449 0.82 TSHR (0.62) CYP2A6CYP1A2MAPTALDH1A1TSHR
SCHEMBL5494561 0.82 TRPA1 (0.61) TRPA1ATMCYP2A6CYP1A2MAPT
SCHEMBL40704 0.82
Benzene SCHEMBL28983347 0.81 TRPA1 (0.44) TRPA1ATMCYP2A6CYP1A2MAPT
Methane SCHEMBL27768816 0.81 TRPA1 (0.44) TRPA1ATMCYP2A6CYP1A2MAPT

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 30 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2497791-B1 METHOD FOR PRODUCING INTERNAL MOLD RELEASE AGENT FOR OPTICAL MATERIAL, INTERNAL MOLD RELEASE AGENT FOR OPTICAL MATERIAL, AND POLYMERIZABLE COMPOSITION INCLUDING THE SAME MITSUI CHEMICALS INC (JP) 2020-05-13 EP disclosed
US-10106660-B2 Film containing a resin having a thiourethane bond and uses thereof MITSUI CHEMICALS, INC. (JP) 2018-10-23 US disclosed
EP-2295484-B1 POLYMERIZABLE COMPOSITION FOR POLYTHIOURETHANE OPTICAL MATERIAL, POLYTHIOURETHANE OPTICAL MATERIAL OBTAINED FROM SAME POLYMERIZABLE COMPOSITION, AND POLYMERIZATION CATALYST FOR POLYTHIOURETHANE OPTICAL MATERIAL MITSUI CHEMICALS INC (JP) 2018-01-17 EP disclosed
EP-2407498-B1 Polymerizable composition for polythiourethane optical material, polythiourethane optical material obtained from the polymerizable composition, and polymerization catalyst for polythiourethane optical material MITSUI CHEMICALS INC (JP) 2017-11-15 EP disclosed
EP-2116558-B1 POLYMERIZABLE COMPOSITION CONTAINING A CATALYST, OPTICAL MATERIAL OBTAINED FROM THE COMPOSITION, AND METHOD FOR PRODUCING THE OPTICAL MATERIAL MITSUI CHEMICALS INC (JP) 2017-01-18 EP disclosed
EP-1988110-B1 INTERNAL MOLD RELEASE AGENT FOR PRODUCTION OF POLYTHIOURETHANE OPTICAL MATERIAL MITSUI CHEMICALS INC (JP) 2017-01-04 EP disclosed
US-20160264743-A1 FILM CONTAINING A RESIN HAVING A THIOURETHANE BOND AND USES THEREOF MITSUI CHEMICALS, INC. (JP) 2016-09-15 US disclosed
US-9290656-B2 Polymerizable composition for polythiourethane optical material MITSUI CHEMICALS, INC. (JP) 2016-03-22 US disclosed
EP-2065414-B1 POLYMERIZATION CATALYST FOR POLYTHIOURETHANE OPTICAL MATERIAL, POLYMERIZABLE COMPOSITION CONTAINING THE CATALYST, POLYTHIOURETHANE RESIN OBTAINED FROM THE COMPOSITION, AND METHOD FOR PRODUCING THE RESIN MITSUI CHEMICALS INC (JP) 2014-04-30 EP disclosed
US-8586694-B2 Polymerization catalyst for polythiourethane-based optical material, polymerizable composition containing the catalyst, optical material obtained from the composition, and method for preparing the optical material MITSUI CHEMICALS, INC. (JP) 2013-11-19 US disclosed
US-20110112269-A1 POLYMERIZABLE COMPOSITION FOR POLYTHIOURETHANE OPTICAL MATERIAL, POLYTHIOURETHANE OPTICAL MATERIAL OBTAINED FROM THE POLYMERIZABLE COMPOSITION, AND POLYMERIZATION CATALYST FOR POLYTHIOURETHANE OPTICAL MATERIAL MITSUI CHEMICALS, INC. (JP) 2011-05-12 US disclosed
US-20110065884-A1 POLYMERIZATION CATALYST FOR POLYTHIOURETHANE OPTICAL MATERIAL, POLYMERIZABLE COMPOSITION CONTAINING THE SAME, POLYTHIOURETHANE RESIN OBTAINED FROM THE COMPOSITION, AND PROCESS FOR PRODUCING THE RESIN MITSUI CHEMICALS, INC. (JP) 2011-03-17 US disclosed
EP-2295484-A1 POLYMERIZABLE COMPOSITION FOR POLYTHIOURETHANE OPTICAL MATERIAL, POLYTHIOURETHANE OPTICAL MATERIAL OBTAINED FROM SAME POLYMERIZABLE COMPOSITION, AND POLYMERIZATION CATALYST FOR POLYTHIOURETHANE OPTICAL MATERIAL Mitsui Chemicals, Inc. (JP) 2011-03-16 EP disclosed
US-20100234498-A1 INTERNAL MOLD RELEASE AGENT FOR PRODUCTION OF POLYTHIOURETHANE OPTICAL MATERIAL MITSUI CHEMICALS, INC. (JP) 2010-09-16 US disclosed
US-20100029890-A1 POLYMERIZATION CATALYST FOR POLYTHIOURETHANE OPTICAL MATERIAL, POLYMERIZABLE COMPOSITION CONTAINING THE SAME, POLYTHIOURETHANE RESIN OBTAINED FROM THE COMPOSITION, AND PROCESS FOR PRODUCING THE RESIN MITSUI CHEMICALS, INC. (JP) 2010-02-04 US disclosed
US-20100016517-A1 POLYMERIZATION CATALYST FOR POLYTHIOURETHANE-BASED OPTICAL MATERIAL, POLYMERIZABLE COMPOSITION CONTAINING THE CATALYST, OPTICAL MATERIAL OBTAINED FROM THE COMPOSITION, AND METHOD FOR PREPARING THE OPTICAL MATERIAL MITSUI CHEMICALS, INC (JP) 2010-01-21 US disclosed
EP-2116558-A1 POLYMERIZATION CATALYST FOR POLYTHIOURETHANE OPTICAL MATERIAL, POLYMERIZABLE COMPOSITION CONTAINING THE CATALYST, OPTICAL MATERIAL OBTAINED FROM THE COMPOSITION, AND METHOD FOR PRODUCING THE OPTICAL MATERIAL Mitsui Chemicals, Inc. (JP) 2009-11-11 EP disclosed
EP-2065414-A1 POLYMERIZATION CATALYST FOR POLYTHIOURETHANE OPTICAL MATERIAL, POLYMERIZABLE COMPOSITION CONTAINING THE CATALYST, POLYTHIOURETHANE RESIN OBTAINED FROM THE COMPOSITION, AND METHOD FOR PRODUCING THE RESIN Mitsui Chemicals, Inc. (JP) 2009-06-03 EP disclosed
EP-1988110-A1 INTERNAL MOLD RELEASE AGENT FOR PRODUCTION OF POLYTHIOURETHANE OPTICAL MATERIAL Mitsui Chemicals, Inc. (JP) 2008-11-05 EP disclosed
EP-1988109-A1 POLYMERIZABLE COMPOSITION FOR POLYTHIOURETHANE OPTICAL MATERIAL Mitsui Chemicals, Inc. (JP) 2008-11-05 EP 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-20100029890-A1 POLYMERIZATION CATALYST FOR POLYTHIOURETHANE OPTICAL MATERIAL, POLYMERIZABLE COMPOSITION CONTAINING THE SAME, POLYTHIOURETHANE RESIN OBTAINED FROM THE COMPOSITION, AND PROCESS FOR PRODUCING THE RESIN OXGR1, HRH3, HRH4 TRPA1 264/4885ATM 2601/4885CYP2A6 2991/4885
US-20110065884-A1 POLYMERIZATION CATALYST FOR POLYTHIOURETHANE OPTICAL MATERIAL, POLYMERIZABLE COMPOSITION CONTAINING THE SAME, POLYTHIOURETHANE RESIN OBTAINED FROM THE COMPOSITION, AND PROCESS FOR PRODUCING THE RESIN OXGR1, HRH3, HRH4 TRPA1 264/4885ATM 2601/4885CYP2A6 2991/4885

“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.