SCHEMBL4778252

SCHEMBL4778252

CCOC(=O)/C(C)=C/CBr

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GLO1 Q04760 1/20 0.48
CYP2D6 P10635 2/20 0.45
CYP2C19 P33261 2/20 0.45
ALDH1A1 P00352 5/20 0.44
TRPA1 O75762 1/20 0.44
LMNA P02545 3/20 0.44
HSD17B10 Q99714 1/20 0.44
NPSR1 Q6W5P4 3/20 0.43
MAPT P10636 3/20 0.39
SMN1; SMN2 Q16637 1/20 0.38
MEN1 O00255 3/20 0.38
KMT2A Q03164 3/20 0.38
S1PR4 O95977 1/20 0.38
S1PR1 P21453 1/20 0.38
MAPK1 P28482 1/20 0.38
TSHR P16473 1/20 0.38
ALOX15 P16050 1/20 0.37
MGAM O43451 1/20 0.37
GAA P10253 1/20 0.37
SI P14410 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
SCHEMBL4778257 1.00 GLO1 (0.48) GLO1CYP2D6CYP2C19ALDH1A1TRPA1
SCHEMBL1618911 0.84 GLO1 (0.50) GLO1CYP2D6CYP2C19ALDH1A1TRPA1
SCHEMBL134789 0.84 GLO1 (0.50) GLO1CYP2D6CYP2C19ALDH1A1TRPA1
SCHEMBL5293380 0.83 HCAR2 (0.39) GLO1CYP2D6CYP2C19ALDH1A1TRPA1
SCHEMBL821828 0.82 GLO1 (0.48) GLO1CYP2D6CYP2C19ALDH1A1TRPA1
SCHEMBL3980815 0.82 GLO1 (0.48) GLO1CYP2D6CYP2C19ALDH1A1TRPA1
Water SCHEMBL7175634 0.82 GLO1 (0.48) GLO1CYP2D6CYP2C19ALDH1A1TRPA1
SCHEMBL1759140 0.80 CYP2D6 (0.51) GLO1CYP2D6CYP2C19ALDH1A1TRPA1
SCHEMBL8576396 0.80 GLO1 (0.47) GLO1CYP2D6CYP2C19ALDH1A1TRPA1
SCHEMBL8147465 0.80 GLO1 (0.47) GLO1CYP2D6CYP2C19ALDH1A1TRPA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-113511971-B 4-halogenated-2-methyl-2-butenoic acid ethyl ester and preparation method thereof 上虞新和成生物化工有限公司 2024-01-30 CN disclosed
US-20230134835-A1 METHODS OF SYNTHESIZING CAROTENOIDS L E A F HOLDINGS GROUP LLC (US) 2023-05-04 US disclosed
US-20230134835-A1 METHODS OF SYNTHESIZING CAROTENOIDS L E A F HOLDINGS GROUP LLC (US) 2023-05-04 US disclosed
CN-113511971-A 4-halogenated-2-methyl-2-ethyl crotonate and preparation method thereof 上虞新和成生物化工有限公司 2021-10-19 CN disclosed
EP-1879902-B1 COMPOSITION COMPRISING ONE OR MORE LYCOPHYLL DERIVATIVES CARDAX PHARMA INC (US) 2020-01-08 EP disclosed
EP-1879902-B1 COMPOSITION COMPRISING ONE OR MORE LYCOPHYLL DERIVATIVES CARDAX PHARMA INC (US) 2020-01-08 EP disclosed
US-20090099061-A1 SYNTHESIS OF CAROTENOID ANALOGS OR DERIVATIVES WITH IMPROVED ANTIOXIDANT CHARACTERISTICS CARDAX PHARMACEUTICALS, INC. 2009-04-16 US disclosed
US-20090099061-A1 SYNTHESIS OF CAROTENOID ANALOGS OR DERIVATIVES WITH IMPROVED ANTIOXIDANT CHARACTERISTICS CARDAX PHARMACEUTICALS, INC. 2009-04-16 US disclosed
US-7435861-B2 carotenes or xanthophylls, used as free radical scavengers; cytoprotective agents; oxidation resistance CARDAX PHARMACEUTICALS, INC. (US) 2008-10-14 US disclosed
US-7435861-B2 carotenes or xanthophylls, used as free radical scavengers; cytoprotective agents; oxidation resistance CARDAX PHARMACEUTICALS, INC. (US) 2008-10-14 US disclosed
US-20060293545-A1 carotenes or xanthophylls, used as free radical scavengers; cytoprotective agents; oxidation resistance CARDAX PHARMA, INC. 2006-12-28 US disclosed
WO-2006119125-A2 METHODS FOR SYNTHESIS OF CAROTENOIDS, INCLUDING ANALOGS, DERIVATIVES, AND SYNTHETIC AND BIOLOGICAL INTERMEDIATES CARDAX PHARMACEUTICALS, INC. (US) 2006-11-09 WO disclosed
US-20060183947-A1 Stereoselectively reducing 2,6,6-trimethyl-2-cyclohexene-1,4-dione with an optically active chiral catalyst to form an optically active hydroxycyclohexenone, contacting the product with a reducing agent to form an optically active diol, and using the diol to form astaxanthin CARDAX PHARMA, INC. 2006-08-17 US disclosed
US-20060183185-A1 Method for the synthesis of astaxanthin CARDAX PHARMACEUTICALS, INC. 2006-08-17 US disclosed
US-20060178538-A1 Methods for the synthesis of chiral dihydroxy intermediates useful for the chiral synthesis of carotenoids CARDAX PHARMACEUTICALS, INC. 2006-08-10 US disclosed
US-20060155150-A1 Methods for the synthesis of lutein CARDAX PHARMACEUTICALS, INC. 2006-07-13 US disclosed
US-20060111580-A1 Methods for the synthesis of chiral dihydroxy ketone intermediates useful for the chiral synthesis of carotenoids CARDAX PHARMACEUTICALS, INC. 2006-05-25 US disclosed
US-20060088904-A1 Methods for the synthesis of astaxanthin CARDAX PHARMACEUTICALS, INC. 2006-04-27 US disclosed
WO-2006039685-A2 METHODS FOR SYNTHESIS OF CHIRAL INTERMEDIATES OF CAROTENOIDS, CAROTENOID ANALOGS, AND CAROTENOID DERIVATIVES HAWAII BIOTECH, INC. (US) 2006-04-13 WO disclosed
US-5717128-A HEATING AN ESTER OF 2-HYDROXY-2-METHYL-3-BUTENOIC ACID WITH PHOSPHOROUS BROMIDE OR CHLORIDE; THEN WITH TRIALKYL ESTER OF PHOSPHOROUS ACID BASF AKTIENGESELLSCHAFT (DE) 1998-02-10 US 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 (9 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-20060088904-A1 Methods for the synthesis of astaxanthin HSD17B7, CYP51A1, HSD11B1 GLO1 325/4885CYP2D6 321/4885CYP2C19 855/4885
US-20060293545-A1 carotenes or xanthophylls, used as free radical scavengers; cytoprotective agents; oxidation resistance TXNRD2, TXN2, TXNRD1 GLO1 412/4885CYP2D6 2359/4885CYP2C19 2413/4885
US-20060178538-A1 Methods for the synthesis of chiral dihydroxy intermediates useful for the chiral synthesis of carotenoids HSD17B7, DHPS, DHCR7 GLO1 264/4885CYP2D6 254/4885CYP2C19 429/4885
US-20060155150-A1 Methods for the synthesis of lutein LSS, DHPS, CYP51A1 GLO1 96/4885CYP2D6 539/4885CYP2C19 896/4885
US-20060183947-A1 Stereoselectively reducing 2,6,6-trimethyl-2-cyclohexene-1,4-dione with an optically active chiral catalyst to form an optically active hydroxycyclohexenone, contacting the product with a reducing agent to form an optically active diol, and using the diol to form astaxanthin DHCR7, HSD17B7, HSD11B1 GLO1 524/4885CYP2D6 117/4885CYP2C19 923/4885
US-20090099061-A1 SYNTHESIS OF CAROTENOID ANALOGS OR DERIVATIVES WITH IMPROVED ANTIOXIDANT CHARACTERISTICS CAT, HBZ, POLL GLO1 446/4885CYP2D6 376/4885CYP2C19 708/4885
US-20060111580-A1 Methods for the synthesis of chiral dihydroxy ketone intermediates useful for the chiral synthesis of carotenoids DHPS, DHCR7, HSD17B7 GLO1 249/4885CYP2D6 370/4885CYP2C19 869/4885
US-20060183185-A1 Method for the synthesis of astaxanthin SQLE, HSD17B7, CYP51A1 GLO1 543/4885CYP2D6 504/4885CYP2C19 1025/4885
US-20230134835-A1 METHODS OF SYNTHESIZING CAROTENOIDS HCCS, GYS2, GYS1 GLO1 3432/4885CYP2D6 2585/4885CYP2C19 3443/4885

“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.