SCHEMBL3680960

SCHEMBL3680960

CC(C)(C)P(Cc1cccc2ccccc12)C(C)(C)C

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2D6 P10635 4/20 0.48
CYP1A2 P05177 3/20 0.48
CYP2C19 P33261 3/20 0.48
CYP2C9 P11712 1/20 0.47
NR1I2 O75469 2/20 0.43
LMNA P02545 2/20 0.43
SLC6A2 P23975 2/20 0.43
HTR2A P28223 2/20 0.43
SLC6A4 P31645 2/20 0.43
KCNH2 Q12809 2/20 0.43
SIGMAR1 Q99720 2/20 0.43
ACHE P22303 2/20 0.43
ADRA2A P08913 1/20 0.43
TDP1 Q9NUW8 1/20 0.43
ACP3 P15309 1/20 0.42
NQO2 P16083 1/20 0.40
DRD2 P14416 1/20 0.40
ADRA2C P18825 1/20 0.40
CNR1 P21554 1/20 0.40
ADRA1A P35348 1/20 0.40

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
SCHEMBL34189 0.81 GABRA1 (0.33) SLC6A2ACHEMEN1KMT2A
SCHEMBL29381329 0.81 GABRA1 (0.33) SLC6A2ACHEMEN1KMT2A
SCHEMBL1736264 0.80 HSD17B10 (0.38) CYP2D6CYP1A2CYP2C19CYP2C9TDP1
SCHEMBL29703806 0.80 HSD17B10 (0.38) CYP2D6CYP1A2CYP2C19CYP2C9TDP1
SCHEMBL5928468 0.78 CYP2A6 (0.34) CYP2D6CYP1A2SLC6A2SLC6A4KCNH2
SCHEMBL9510734 0.77 CYP1A2 (0.56) CYP2D6CYP1A2CYP2C19CYP2C9LMNA
SCHEMBL4449614 0.77 RIPK1 (0.34) CYP2D6CYP2C19LMNASLC6A2ACHE
SCHEMBL30370579 0.75 GABRA1 (0.34)
SCHEMBL17750351 0.74 GABRA1 (0.43) CYP2D6SLC6A2SLC6A4MEN1KMT2A
SCHEMBL11586023 0.74 CYP2D6 (0.53) CYP2D6CYP1A2CYP2C19CYP2C9NR1I2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-115315419-A Preparation of aromatic carboxamides by palladium-catalyzed carbonylation 巴斯夫欧洲公司 2022-11-08 CN claimed
CN-115298163-A Preparation of aromatic carboxamides by palladium-catalyzed carbonylation 巴斯夫欧洲公司 2022-11-04 CN claimed
EP-1565425-B1 Production process of a lactate ester or acid LUCITE INT UK LTD (GB) 2008-02-20 EP claimed
US-20060128985-A1 Carbonylation of vinyl acetate LUCITE INTERNATIONAL, INC. 2006-06-15 US claimed
JP-2006508162-A 2006-03-09 JP claimed
EP-1565425-A1 CARBONYLATION OF VINYL ACETATE Lucite International UK Limited (GB) 2005-08-24 EP claimed
WO-2004050599-A1 CARBONYLATION OF VINYL ACETATE LUCITE INTERNATIONAL UK LIMITED (GB) 2004-06-17 WO claimed
CN-114989000-B Process for preparing unsaturated carboxylic acids by carbonylation of allyl alcohol and its acylated products 巴斯夫欧洲公司 2024-05-10 CN disclosed
CN-115315419-A Preparation of aromatic carboxamides by palladium-catalyzed carbonylation 巴斯夫欧洲公司 2022-11-08 CN disclosed
CN-115298163-A Preparation of aromatic carboxamides by palladium-catalyzed carbonylation 巴斯夫欧洲公司 2022-11-04 CN disclosed
CN-114989000-A Process for preparing unsaturated carboxylic acids by carbonylation of allyl alcohol and acylates thereof 巴斯夫欧洲公司 2022-09-02 CN disclosed
CN-110312701-B Process for preparing unsaturated carboxylic acids by carbonylation of allyl alcohol and acylates thereof 巴斯夫欧洲公司 2022-06-03 CN disclosed
CN-111630042-A Halogenation of pyridine derivatives 巴斯夫欧洲公司 2020-09-04 CN disclosed
CN-1816513-A Process for the hydroformylation of olefinically unsaturated compounds LUCITE INT UK LTD (GB) 2006-08-09 CN disclosed
US-20060128985-A1 Carbonylation of vinyl acetate LUCITE INTERNATIONAL, INC. 2006-06-15 US disclosed
US-20060122435-A1 Process for the carbonylation of ethylenically unsaturated compounds LUCITE INTERNATIONAL UK LIMITED (GB) 2006-06-08 US disclosed
EP-1651587-A1 PROCESS FOR THE HYDROFORMYLATION OF ETHYLENICALLY UNSATURATED COMPOUNDS Lucite International UK Limited (GB) 2006-05-03 EP disclosed
EP-1527038-A1 PROCESS FOR THE CARBONYLATION OF ETHYLENICALLY UNSATURATED COMPOUDS Lucite International UK Limited (GB) 2005-05-04 EP disclosed
WO-2005003070-A1 PROCESS FOR THE HYDROFORMYLATION OF ETHYLENICALLY UNSATURATED COMPOUNDS LUCITE INTERNATIONAL UK LIMITED (GB) 2005-01-13 WO disclosed
WO-2004014834-A1 PROCESS FOR THE CARBONYLATION OF ETHYLENICALLY UNSATURATED COMPOUDS LUCITE INTERNATIONAL UK LIMITED (GB) 2004-02-19 WO 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-20060128985-A1 Carbonylation of vinyl acetate PCCA, LDHA, PC CYP2D6 473/4885CYP1A2 296/4885CYP2C19 391/4885
US-20060122435-A1 Process for the carbonylation of ethylenically unsaturated compounds CYC1, CYCS, COX5A CYP2D6 388/4885CYP1A2 144/4885CYP2C19 72/4885

“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.