Isothiocyanate

Isothiocyanate

SCHEMBL2820375

CC1CCCCC1.N=C=S

nearest known ligand 0.34

Full drug profile on Sugi Atlas →

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
ACHE P22303 1/20 0.34
EPHX1 P07099 1/20 0.33
POLB P06746 1/20 0.33
KMT2A Q03164 1/20 0.33

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
Isothiocyanate SCHEMBL28474246 1.00 ACHE (0.34) ACHEEPHX1POLBKMT2A
Isothiocyanate SCHEMBL332187 1.00 ACHE (0.34) ACHEEPHX1POLBKMT2A
Carbimide SCHEMBL471891 0.88 ACHE (0.37) ACHEEPHX1POLBKMT2A
SCHEMBL28843554 0.82 KMT2A (0.39) ACHEEPHX1KMT2A
SCHEMBL265848 0.82 KMT2A (0.39) ACHEEPHX1KMT2A
SCHEMBL27523277 0.82 KMT2A (0.39) ACHEEPHX1KMT2A
SCHEMBL15575 0.82 KMT2A (0.39) ACHEEPHX1KMT2A
Cyclohexane SCHEMBL9547725 0.82 KMT2A (0.39) ACHEEPHX1KMT2A
SCHEMBL498527 0.82 KMT2A (0.39) ACHEEPHX1KMT2A
Cycloheptane SCHEMBL23885013 0.80 ACHE (0.43) ACHEEPHX1POLBKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2023145837-A1 POLYTHIOL COMPOSITION AND APPLICATION OF SAME 三井化学株式会社 2023-08-03 WO disclosed
US-20230240947-A1 DENTAL ADHESIVE COMPOSITION AND DENTAL MATERIAL MITSUI CHEMICAIS, INC. (JP) 2023-08-03 US disclosed
EP-4162920-A1 DENTAL ADHESIVE COMPOSITION AND DENTAL MATERIAL Mitsui Chemicals, Inc. (JP) 2023-04-12 EP disclosed
WO-2023008528-A1 POLYTHIOL COMPOSITION AND APPLICATION OF SAME 三井化学株式会社 2023-02-02 WO disclosed
EP-4001974-A1 POLYTHIOL COMPOSITION AND APPLICATION THEREOF Mitsui Chemicals, Inc. (JP) 2022-05-25 EP disclosed
WO-2021132559-A1 POLYMERIZABLE COMPOSITION FOR OPTICAL MATERIAL, MOLDED OBJECT OBTAINED FROM SAID COMPOSITION, AND USE APPLICATION THEREOF 三井化学株式会社 2021-07-01 WO disclosed
WO-2021033585-A1 MONOMER COMPOSITION PRODUCTION METHOD, MATERIAL COMPOSITION, MONOMER COMPOSITION, CURABLE COMPOSITION, AND MOLDED ARTICLE 三井化学株式会社 2021-02-25 WO disclosed
WO-2021029406-A1 URETHANE ALLYL COMPOUND, MONOMER COMPOSITION, MOLDED ARTICLE, COMPOSITION FOR DENTAL MATERIAL, AND DENTAL MATERIAL 三井化学株式会社 2021-02-18 WO disclosed
US-20200207947-A1 POLYMERIZABLE COMPOSITION FOR OPTICAL MATERIAL, OPTICAL MATERIAL, AND APPLICATION THEREOF MITSUI CHEMICALS, INC. (JP) 2020-07-02 US disclosed
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
WO-2019187176-A1 METHOD FOR SETTING POLYMERIZATION CONDITIONS AND METHOD FOR PRODUCING OPTICAL MATERIAL 三井化学株式会社 2019-10-03 WO disclosed
EP-2244111-B1 PLASTIC POLARIZING LENS AND METHOD FOR PRODUCING THE SAME MITSUI CHEMICALS INC (JP) 2019-05-15 EP disclosed
CN-102578551-B Method for preparing mustard sauce with full-bodied flavor without additional mustard oil GUANGDONG KAHHOW FOOD CO LTD 2013-06-12 CN 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
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
CN-102578551-A Method for preparing mustard sauce with full-bodied flavor without additional mustard oil GUANGDONG KAHHOW FOOD CO LTD 2012-07-18 CN disclosed
US-8187712-B2 Plastic polarized lens and method of producing the same MITSUI CHEMICALS, INC. (JP) 2012-05-29 US disclosed
EP-2244111-A1 PLASTIC POLARIZING LENS AND METHOD FOR PRODUCING THE SAME Mitsui Chemicals, Inc. (JP) 2010-10-27 EP disclosed
US-20090201584-A1 PLASTIC POLARIZED LENS AND METHOD OF PRODUCING THE SAME MITSUI CHEMICALS, INC. (JP) 2009-08-13 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 (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-20230240947-A1 DENTAL ADHESIVE COMPOSITION AND DENTAL MATERIAL CAD, CDH1, ITGA1 ACHE 3735/4885EPHX1 684/4885POLB 2751/4885

“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.