Toluene Diisocyanate

Toluene Diisocyanate

SCHEMBL7618362

Cc1ccc(N=C=O)cc1N=C=O.O=C=NC(N=C=O)(c1ccccc1)c1ccccc1

nearest known ligand 0.67

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Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 4/20 0.67
▸ TRPA1 O75762 1/20 0.67
▸ MAPK1 P28482 2/20 0.35
▸ TDP1 Q9NUW8 2/20 0.35
▸ TSHR P16473 2/20 0.31
▸ KDM4E B2RXH2 1/20 0.31
▸ MEN1 O00255 1/20 0.31
▸ NPC1 O15118 1/20 0.31
▸ USP2 O75604 1/20 0.31
▸ MAPT P10636 1/20 0.31
▸ RAB9A P51151 1/20 0.31
▸ BLM P54132 1/20 0.31
▸ KMT2A Q03164 1/20 0.31
▸ TP53 P04637 1/20 0.31
▸ SMN1; SMN2 Q16637 1/20 0.31

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
Toluene Diisocyanate SCHEMBL2054278 0.84 CYP3A4 (0.83) CYP3A4TRPA1MAPK1TDP1TSHR
Toluene Diisocyanate SCHEMBL637112 0.82 CYP3A4 (0.80) CYP3A4TRPA1MAPK1TDP1TSHR
Toluene Diisocyanate SCHEMBL27995911 0.82 CYP3A4 (0.86) CYP3A4TRPA1MAPK1TDP1TSHR
Toluene Diisocyanate SCHEMBL19733056 0.82 CYP3A4 (1.00) CYP3A4TRPA1MAPK1TDP1TSHR
Toluene Diisocyanate SCHEMBL29350148 0.82 CYP3A4 (1.00) CYP3A4TRPA1MAPK1TDP1TSHR
Toluene Diisocyanate SCHEMBL15384 0.82 CYP3A4 (1.00) CYP3A4TRPA1MAPK1TDP1TSHR
Toluene Diisocyanate SCHEMBL28174227 0.82 CYP3A4 (1.00) CYP3A4TRPA1MAPK1TDP1TSHR
Toluene Diisocyanate SCHEMBL29737260 0.82 CYP3A4 (1.00) CYP3A4TRPA1MAPK1TDP1TSHR
Toluene Diisocyanate SCHEMBL11209945 0.80 CYP3A4 (0.96) CYP3A4TRPA1MAPK1TDP1TSHR
Toluene Diisocyanate SCHEMBL11825443 0.80 CYP3A4 (0.96) CYP3A4TRPA1MAPK1TDP1TSHR

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
CN-114945653-B Electric viscous fluid and cylinder device 日立安斯泰莫株式会社 2023-08-04 — — CN claimed
CN-111909340-A High-temperature-resistant flame-retardant polyurethane composite material and preparation method thereof 山东乐邦化工科技有限公司 2020-11-10 — — CN claimed
CN-107250196-B Rigid polyurethane foams 阿基里斯株式会社 2020-05-12 — — CN claimed
US-3948941-A NITRILE, FROM CARBOXYLIC ANHYDRIDES AND ISOCYANATES EXXON RESEARCH AND ENGINEERING COMPANY (US) 1976-04-06 — — US claimed
JP-3200829-A — — None — — JP disclosed
CN-116789924-A High-strength flame-retardant flexible polyurethane foam material and preparation method thereof 江苏米尔化工科技有限公司 2023-09-22 — — CN disclosed
CN-114945653-B Electric viscous fluid and cylinder device 日立安斯泰莫株式会社 2023-08-04 — — CN disclosed
CN-114945653-A Electroviscous fluid and cylinder device 日立安斯泰莫株式会社 2022-08-26 — — CN disclosed
CN-111909340-A High-temperature-resistant flame-retardant polyurethane composite material and preparation method thereof 山东乐邦化工科技有限公司 2020-11-10 — — CN disclosed
CN-111909340-A High-temperature-resistant flame-retardant polyurethane composite material and preparation method thereof 山东乐邦化工科技有限公司 2020-11-10 — — CN disclosed
EP-0983309-B1 PROCESS FOR PREPARING POLYURETHANE FOAMS KRATON POLYMERS RES BV (NL) 2002-07-24 — — EP disclosed
EP-0983309-A1 POLYURETHANE FOAMS SHELL INTERNATIONALE RESEARCHMAATSCHAPPIJ B.V. (NL) 2000-03-08 — — EP disclosed
US-5973016-A A POLYURETHANE FOAM COMPRISES HYDROGENATED POLYDIENE DIOL; AND AROMATIC POLYISOCYANATE; OIL; AND WATER AS BLOWING AGENT; EXCELLENT PROCESSABILITY SHELL OIL COMPANY (US) 1999-10-26 — — US disclosed
US-5922781-A FROM A POLYDIENE DIOL SHELL OIL COMPANY (US) 1999-07-13 — — US disclosed
US-5849806-A Resilient polyurethane foams of polydiene diols and tackifying resin SHELL OIL COMPANY (US) 1998-12-15 — — US disclosed
WO-1998052986-A1 POLYURETHANE FOAMS SHELL INTERNATIONALE RESEARCH MAATSCHAPPIJ B.V. (NL) 1998-11-26 — — WO disclosed
WO-1998052987-A1 POLYURETHANE FOAMS SHELL INTERNATIONALE RESEARCH MAATSCHAPPIJ B.V. (NL) 1998-11-26 — — WO disclosed
US-5115072-A Polycarbodiimides REICHHOLD CHEMICALS, INC. (US) 1992-05-19 — — US disclosed
JP-H03200829-A PRODUCTION OF FLEXIBLE ELASTIC POLYURETHANE FOAM MITSUI TOATSU CHEM INC 1991-09-02 — — JP disclosed
EP-0148576-A1 High resiliency molded urethane foams containing high levels of graft copolymer polyols DOW CORNING CORPORATION (US) 1985-07-17 — — EP disclosed
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