Isothiocyanate

Isothiocyanate

SCHEMBL332271

CC(C)(C1CCCCC1)C1CCCCC1.N=C=S

nearest known ligand 0.30

Full drug profile on Sugi Atlas →

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 1/20 0.30
ALDH1A1 P00352 1/20 0.30
LMNA P02545 1/20 0.30
ALOX12 P18054 1/20 0.30
KMT2A Q03164 1/20 0.30
SMN1; SMN2 Q16637 1/20 0.30
NPSR1 Q6W5P4 1/20 0.30

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
SCHEMBL332043 0.85 ALDH1A1 (0.32) ALDH1A1
SCHEMBL733710 0.85 ALDH1A1 (0.32) ALDH1A1
SCHEMBL133604 0.84 EPHX1 (0.33) MEN1ALDH1A1LMNAALOX12KMT2A
SCHEMBL29024831 0.84 EPHX1 (0.33) MEN1ALDH1A1LMNAALOX12KMT2A
SCHEMBL9016315 0.84 EPHX1 (0.33) MEN1ALDH1A1LMNAALOX12KMT2A
SCHEMBL19809440 0.81 EPHX1 (0.37) MEN1ALDH1A1LMNAALOX12KMT2A
Ammonia Solution, Strong SCHEMBL4197768 0.81 EPHX1 (0.32) MEN1ALDH1A1LMNAALOX12KMT2A
Isothiocyanate SCHEMBL28422159 0.78 ALDH1A1 (0.37) MEN1ALDH1A1LMNAALOX12KMT2A
Benzene SCHEMBL3916200 0.76 KEAP1 (0.34)
SCHEMBL29624101 0.73 ALDH1A1 (0.37) ALDH1A1

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 45 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
CN-102666676-B Film and uses thereof MITSUI CHEMICALS, INC. (JP) 2015-11-25 CN disclosed
CN-102977309-B Polymerizable composition for polythiourethane optical material, polythiourethane optical material obtained from the polymerizable composition, and polymerization catalyst for polythiourethane optical material MITSU CHEMICALS INC 2015-04-15 CN 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
CN-101627069-A Polymerization catalyst for polythiourethane optical material, polymerizable composition containing the catalyst, optical material obtained from the composition, and method for producing the optical m MITSUI CHEMICALS INC 2010-01-13 CN 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
CN-101511895-A Polymerization catalyst for polythiourethane optical material, polymerizable composition containing the catalyst, polythiourethane resin obtained from the composition, and process for producing the polythiourethane resin MITSUI CHEMICALS INC (JP) 2009-08-19 CN 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
CN-101384636-A Polymerizable composition for polythiourethane optical material MITSUI CHEMICALS INC (JP) 2009-03-11 CN disclosed
CN-101370841-A Internal mold release agent for producing polythiourethane optical material MITSUI CHEMICALS INC (JP) 2009-02-18 CN 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 (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-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 MEN1 3840/4885ALDH1A1 1488/4885LMNA 4182/4885

“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.