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Pivalate

Pivalate

SCHEMBL6233673

CC(C)(C)C(=O)[O-].CCC(O)C[N+](C)(C)Cc1cccc(OC)c1

nearest known ligand 0.41

Full drug profile on Sugi Atlas →

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ CHRM2 P08172 2/20 0.40
▸ CHRM1 P11229 2/20 0.40
▸ CHRM3 P20309 2/20 0.40
▸ CYP1A2 P05177 1/20 0.38
▸ ALDH1A1 P00352 2/20 0.38
▸ MTNR1A P48039 1/20 0.38
▸ MTNR1B P49286 1/20 0.38
▸ HTT P42858 1/20 0.38
▸ SMN1; SMN2 Q16637 1/20 0.38
▸ CTBP2 P56545 1/20 0.38
▸ MMP13 P45452 1/20 0.38
▸ MEN1 O00255 1/20 0.38
▸ KMT2A Q03164 1/20 0.38
▸ MDM2 Q00987 1/20 0.37
▸ CTSK P43235 1/20 0.37

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
Pivalate SCHEMBL6763877 0.92 CYP1A2 (0.41) CHRM2CHRM1CHRM3CYP1A2ALDH1A1
2-Ethylhexanoic Acid SCHEMBL6237964 0.85 CTSK (0.42) CHRM2CHRM1CHRM3MTNR1AMTNR1B
2-Ethylhexanoic Acid SCHEMBL6235255 0.77 CTSK (0.42) CHRM2CHRM1CHRM3ALDH1A1MTNR1A
SCHEMBL544199 0.76 TAAR1 (0.51) CHRM2CHRM1CHRM3CYP1A2
Pivalate SCHEMBL9953503 0.73 CYP1A2 (0.48) CYP1A2ALDH1A1MTNR1AMTNR1BHTT
Emilium SCHEMBL29388187 0.71 CHRM2 (0.53) CHRM2CHRM1CHRM3CYP1A2
Pivalate SCHEMBL28468823 0.71 HTT (0.41) HTTSMN1; SMN2MEN1KMT2A
2-Ethylhexanoic Acid SCHEMBL6234097 0.70 CA2 (0.44) ALDH1A1SMN1; SMN2MEN1KMT2AMDM2
SCHEMBL3179539 0.70 TAAR1 (0.62) CHRM2CHRM1CHRM3CYP1A2
2-Ethylhexanoic Acid SCHEMBL6231597 0.69 CA2 (0.42) CYP1A2

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 11 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6730628-B2 TRIMERIZING AT LEAST ONE DIISOCYANATE IN THE PRESENCE OF 0.04-2% BY WEIGHT OF A TRIMERIZATION CATALYST CONTAINING A QUATERNARY OR AMINE SALT HAVING HYDROXY GROUPS DEGUSSA AG (DE) 2004-05-04 — — US claimed
US-20030158368-A1 Catalyst and process for preparing color-reduced polyisocyanates containing isocyanurate groups DEGUSA AG (DE) 2003-08-21 — — US claimed
US-20030153714-A1 Catalyst and process for preparing color-reduced polyisocyanates containing isocyanurate groups DEGUSA AG (DE) 2003-08-14 — — US claimed
US-6552154-B1 Trimerizing at least one diisocyanate in presence of such as N-(2-hydroxypropyl)-N,N-dimethyl-N-(3-methoxybenzyl)ammonium 2-ethylhexanoate DEGUSSA AG (DE) 2003-04-22 — — US claimed
EP-1085030-B1 Catalyst and process for preparing polyisocyanates having isocyanurate groups and low colouring DEGUSSA (DE) 2005-05-18 — — EP disclosed
US-6800714-B2 TRIMERIZING A DIISOCYANATE IN THE PRESENCE OF QUATERNARY AMMONIUM HYDROXIDES OR ESTERS DEGUSSA AG (DE) 2004-10-05 — — US disclosed
US-6730628-B2 TRIMERIZING AT LEAST ONE DIISOCYANATE IN THE PRESENCE OF 0.04-2% BY WEIGHT OF A TRIMERIZATION CATALYST CONTAINING A QUATERNARY OR AMINE SALT HAVING HYDROXY GROUPS DEGUSSA AG (DE) 2004-05-04 — — US disclosed
US-20030158368-A1 Catalyst and process for preparing color-reduced polyisocyanates containing isocyanurate groups DEGUSA AG (DE) 2003-08-21 — — US disclosed
US-20030153714-A1 Catalyst and process for preparing color-reduced polyisocyanates containing isocyanurate groups DEGUSA AG (DE) 2003-08-14 — — US disclosed
US-6552154-B1 Trimerizing at least one diisocyanate in presence of such as N-(2-hydroxypropyl)-N,N-dimethyl-N-(3-methoxybenzyl)ammonium 2-ethylhexanoate DEGUSSA AG (DE) 2003-04-22 — — US disclosed
EP-1085030-A2 Catalyst and process for preparing polyisocyanates having isocyanurate groups and low colouring Degussa-Hüls Aktiengesellschaft (DE) 2001-03-21 — — EP disclosed