SCHEMBL445095

SCHEMBL445095

CCC(=O)C1=CCC(C)(C)C1(C)C

nearest known ligand 0.37

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 1/20 0.37
CHRNA4 P43681 1/20 0.37
MEN1 O00255 1/20 0.31
CYP3A4 P08684 1/20 0.31
PTGS1 P23219 1/20 0.31
DRD3 P35462 1/20 0.31
KMT2A Q03164 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
SCHEMBL18025846 0.63 CHRNB2 (0.37) CHRNB2CHRNA4PTGS1
SCHEMBL634391 0.63 FASN (0.31) MEN1CYP3A4PTGS1DRD3KMT2A
SCHEMBL12150575 0.59 KDM4E (0.43) MEN1CYP3A4KMT2A
SCHEMBL29897797 0.58
SCHEMBL11949184 0.58
SCHEMBL8404353 0.57 CHRNB2 (0.55) CHRNB2CHRNA4MEN1CYP3A4PTGS1
SCHEMBL9782940 0.55 KMT2A (0.38) MEN1CYP3A4PTGS1DRD3KMT2A
SCHEMBL11382828 0.55 MAPT (0.50) MEN1CYP3A4PTGS1DRD3KMT2A
SCHEMBL8051337 0.55 SMN1; SMN2 (0.70) MEN1KMT2A
SCHEMBL2051779 0.55

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20190276469-A1 Cyclic Ketals As Fragrance Precursor Compounds HENKEL AG & CO. KGAA (DE) 2019-09-12 US claimed
EP-3523414-A1 CYCLIC KETALS AS FRAGRANCE PRECURSOR COMPOUNDS Henkel AG & Co. KGaA (DE) 2019-08-14 EP claimed
WO-2018095814-A1 CYCLIC KETALS AS FRAGRANCE PRECURSOR COMPOUNDS HENKEL AG & CO. KGAA (DE) 2018-05-31 WO claimed
US-10941156-B2 Cyclic ketals as fragrance precursor compounds HENKEL AG & CO. KGAA (DE) 2021-03-09 US disclosed
US-20190276469-A1 Cyclic Ketals As Fragrance Precursor Compounds HENKEL AG & CO. KGAA (DE) 2019-09-12 US disclosed
EP-3523414-A1 CYCLIC KETALS AS FRAGRANCE PRECURSOR COMPOUNDS Henkel AG & Co. KGaA (DE) 2019-08-14 EP disclosed
WO-2018095814-A1 CYCLIC KETALS AS FRAGRANCE PRECURSOR COMPOUNDS HENKEL AG & CO. KGAA (DE) 2018-05-31 WO disclosed
US-20170349858-A1 PHOTOLABILE FRAGRANCE PRECURSOR COMPOUND HENKEL AG & CO. KGAA (DE) 2017-12-07 US disclosed
EP-3233781-A1 PHOTOLABILE FRAGRANCE PRECURSOR COMPOUND Henkel AG & Co. KGaA (DE) 2017-10-25 EP disclosed
WO-2016096539-A1 PHOTOLABILE FRAGRANCE PRECURSOR COMPOUND HENKEL AG & CO. KGAA (DE) 2016-06-23 WO disclosed
US-20120065179-A1 PRODRUG COMPRISING BETA-KETO CARBOXYLIC ACID, BETA-KETO CARBOXYLIC ACID SALT OR BETA-KETO CARBOXYLIC ACID ESTER FOR DRUG DELIVERY YKI, Ytemiska Institutet AB (SE) 2012-03-15 US disclosed
US-6437150-B1 WHEN ACTIVATED, THE ESTERS, CARBONATES, OR CARBAMATES ARE CLEAVED TO FORM ONE OR MORE LACTONES AND ORGANOLEPTICS SUCH AS FRAGRANCES, OR MASKING AGENTS, OR ANTIMICROBIAL AGENTS; STABLE UNDER TRANSPORT AND STORAGE CONDITIONS GIVAUDAN SA (CH) 2002-08-20 US disclosed
US-6348618-B1 PREPARING ORGANOLEPTIC OR ANTIMICROBIAL COMPOUNDS BY CONTACTING BETA-KETO ESTER WITH MATERIAL SELECTED FROM BACTERIA, ENZYMES, AND MATERIAL HAVING ACIDIC OR ALKALINE PH, ELEVATING TEMPERATURE, EXPOSING TO LIGHT GIVAUDAN ROURE (INTERNATIONAL) SA (CH) 2002-02-19 US disclosed
US-6258854-B1 KETONE ETHERS FOR ODORS GIVAUDAN ROURE ( INTERNATIONAL ) SA (CH) 2001-07-10 US disclosed
US-6222062-B1 USEFUL AS PRECURSORS FOR ORGANOLEPTIC COMPOUNDS, ESPECIALLY FOR FLAVORS, FRAGRANCES AND MASKING AGENTS AND ANTIMICROBIAL COMPOUNDS GIVAUDAN ROURE (INTERNATIONAL) SA (CH) 2001-04-24 US disclosed
EP-1090624-A2 Beta ketoester Givaudan SA (CH) 2001-04-11 EP disclosed
EP-0983990-A2 Ketones useful as precursors for organoleptic compounds Givaudan Roure (International) S.A. (CH) 2000-03-08 EP disclosed
EP-0953562-A1 Beta, gamma-unsaturated delta-keto esters Givaudan Roure (International) S.A. (CH) 1999-11-03 EP disclosed
EP-0952142-A1 Compounds with protected hydroxy groups Givaudan Roure (International) S.A. (CH) 1999-10-27 EP disclosed
EP-0911315-A1 Beta-ketoester Givaudan Roure (International) S.A. (CH) 1999-04-28 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 (4 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-20120065179-A1 PRODRUG COMPRISING BETA-KETO CARBOXYLIC ACID, BETA-KETO CARBOXYLIC ACID SALT OR BETA-KETO CARBOXYLIC ACID ESTER FOR DRUG DELIVERY BCKDK, KHK, CA7 CHRNB2 1435/4885CHRNA4 1728/4885MEN1 2158/4885
US-10941156-B2 Cyclic ketals as fragrance precursor compounds KCNK5, KLK5, KCNA1 CHRNB2 3459/4885CHRNA4 2286/4885MEN1 395/4885
US-20190276469-A1 Cyclic Ketals As Fragrance Precursor Compounds KCNK5, KLK5, KCNA1 CHRNB2 3459/4885CHRNA4 2286/4885MEN1 395/4885
US-20170349858-A1 PHOTOLABILE FRAGRANCE PRECURSOR COMPOUND TRPA1, CYP1A1, TRPV1 CHRNB2 3012/4885CHRNA4 2614/4885MEN1 1336/4885

“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.