Isothiocyanate

Isothiocyanate

SCHEMBL332492

N=C=S.N=C=S.c1ccc(SSc2ccccc2)cc1

nearest known ligand 0.67

Full drug profile on Sugi Atlas →

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HPGD P15428 3/20 0.67
HSD17B10 Q99714 2/20 0.67
MAPT P10636 1/20 0.67
SMN1; SMN2 Q16637 1/20 0.67
MGLL Q99685 1/20 0.67
ALDH1A1 P00352 2/20 0.38
MAPK1 P28482 1/20 0.38
MIF P14174 2/20 0.35
MAOA P21397 2/20 0.34
MAOB P27338 2/20 0.34
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
CYP1A2 P05177 1/20 0.33
CYP2C9 P11712 1/20 0.33
FFAR1 O14842 1/20 0.31
TRPA1 O75762 1/20 0.31
CYP3A4 P08684 1/20 0.31
APP P05067 1/20 0.30
KCNH2 Q12809 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
SCHEMBL331333 0.83 HPGD (0.67) HPGDHSD17B10MAPTSMN1; SMN2MGLL
SCHEMBL5148 0.82 HPGD (1.00) HPGDHSD17B10MAPTSMN1; SMN2MGLL
Benzene SCHEMBL27891544 0.82 HPGD (1.00) HPGDHSD17B10MAPTSMN1; SMN2MGLL
SCHEMBL7759264 0.82 HPGD (1.00) HPGDHSD17B10MAPTSMN1; SMN2MGLL
SCHEMBL28872340 0.79 HPGD (0.80) HPGDHSD17B10MAPTSMN1; SMN2MGLL
Methylphenylsulfide SCHEMBL6153558 0.79 KMT2A (0.39) HPGDHSD17B10MAPTSMN1; SMN2MGLL
SCHEMBL28643321 0.78 HPGD (0.92) HPGDHSD17B10MAPTSMN1; SMN2MGLL
SCHEMBL30656885 0.78 HPGD (0.92) HPGDHSD17B10MAPTSMN1; SMN2MGLL
Fluoride SCHEMBL28586370 0.78 HPGD (0.92) HPGDHSD17B10MAPTSMN1; SMN2MGLL
Hydrochloric Acid SCHEMBL8855667 0.78 HPGD (0.92) HPGDHSD17B10MAPTSMN1; SMN2MGLL

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 13 patents. 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
EP-2357207-B1 POLYMERIC COMPOSITION FOR OPTICAL MATERIAL, OPTICAL MATERIAL, AND OPTICAL MATERIAL MANUFACTURING METHOD MITSUI CHEMICALS INC (JP) 2018-11-07 EP 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
US-8461238-B2 Process 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) 2013-06-11 US disclosed
US-8304507-B2 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) 2012-11-06 US disclosed
EP-2497791-A1 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) 2012-09-12 EP disclosed
US-20120225996-A1 PROCESS 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) 2012-09-06 US disclosed
EP-2407498-A2 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) 2012-01-18 EP disclosed
US-20110224371-A1 POLYMERIZABLE COMPOSITION FOR OPTICAL MATERIALS, OPTICAL MATERIAL AND METHOD FOR MANUFACTURING OPTICAL MATERIAL MITSUI CHEMICALS, INC (JP) 2011-09-15 US disclosed
EP-2357207-A1 POLYMERIC COMPOSITION FOR OPTICAL MATERIAL, OPTICAL MATERIAL, AND OPTICAL MATERIAL MANUFACTURING METHOD Mitsui Chemicals, Inc. (JP) 2011-08-17 EP 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
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