SCHEMBL2139583

SCHEMBL2139583

O=C=NCC(N=C=S)c1ccccc1

nearest known ligand 0.59

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MIF P14174 11/20 0.59
CYP2C19 P33261 1/20 0.37
TRPA1 O75762 2/20 0.36
ALDH1A1 P00352 1/20 0.36
CYP3A4 P08684 1/20 0.36
HPGD P15428 1/20 0.36
CYP2E1 P05181 1/20 0.34
CYP2A6 P11509 1/20 0.34
HIF1A Q16665 1/20 0.34
CYP2A13 Q16696 1/20 0.34
EPAS1 Q99814 1/20 0.34
SRC P12931 1/20 0.31
KEAP1 Q14145 2/20 0.31
NFE2L2 Q16236 2/20 0.31
NAAA Q02083 3/20 0.31
NOS3 P29474 1/20 0.30
NOS2 P35228 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
SCHEMBL320976 0.87 MIF (0.42) MIFCYP2C19SRCNOS3NOS2
SCHEMBL331343 0.87 MIF (0.65) MIFCYP2C19TRPA1ALDH1A1CYP3A4
SCHEMBL2139577 0.86 MIF (0.50) MIFCYP2C19TRPA1ALDH1A1CYP3A4
SCHEMBL28234866 0.86 MIF (0.41) MIFCYP2C19CYP3A4SRCNOS3
SCHEMBL28219163 0.83 MIF (0.39) MIFCYP2C19SRCNOS3NOS2
SCHEMBL28219540 0.79 MIF (0.36) MIFCYP2C19KEAP1NFE2L2NAAA
SCHEMBL28501975 0.78 FFAR1 (0.39) MIFCYP2C19
SCHEMBL2025269 0.77 MIF (0.30) MIF
SCHEMBL136577 0.75 HTR2A (0.41) CYP2C19SRC
SCHEMBL9715359 0.74 MIF (0.67) MIFCYP2C19TRPA1ALDH1A1CYP3A4

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 9 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-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-8586695-B2 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) 2013-11-19 US 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
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
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
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

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 MIF 4838/4885CYP2C19 1647/4885TRPA1 264/4885
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 MIF 4838/4885CYP2C19 1647/4885TRPA1 264/4885

“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.