SCHEMBL171063

SCHEMBL171063

CCOC(=O)C1CC(C)CCC1=O

nearest known ligand 0.55

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TLR4 O00206 6/20 0.55
ALDH1A1 P00352 5/20 0.43
MAPT P10636 3/20 0.43
MEN1 O00255 3/20 0.43
KMT2A Q03164 3/20 0.43
KDM4E B2RXH2 3/20 0.43
GAA P10253 3/20 0.43
HSD17B10 Q99714 3/20 0.43
HPGD P15428 2/20 0.43
RECQL P46063 1/20 0.38
ALOX15 P16050 1/20 0.36
TSHR P16473 1/20 0.36
ALOX12 P18054 1/20 0.36
CYP2D6 P10635 1/20 0.35

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
SCHEMBL1134463 0.84 ALDH1A1 (0.53) TLR4ALDH1A1MAPTMEN1KMT2A
SCHEMBL11676672 0.83 ALDH1A1 (0.49) TLR4ALDH1A1MAPTMEN1KMT2A
SCHEMBL9373599 0.80 TLR4 (0.40) TLR4ALDH1A1MAPTMEN1KMT2A
SCHEMBL6225021 0.80 MAPT (0.44) TLR4ALDH1A1MAPTMEN1KMT2A
SCHEMBL30032752 0.78 MAPT (0.40) TLR4ALDH1A1MAPTMEN1KMT2A
SCHEMBL11836705 0.77 TLR4 (0.70) TLR4
SCHEMBL12606807 0.77 TLR4 (0.52) TLR4ALDH1A1MAPTMEN1KMT2A
SCHEMBL321283 0.77 TLR4 (0.52) TLR4ALDH1A1MAPTMEN1KMT2A
SCHEMBL2470785 0.76 TLR4 (0.51) TLR4ALDH1A1MAPTMEN1KMT2A
SCHEMBL276016 0.76 TLR4 (0.51) TLR4ALDH1A1MAPTMEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10435645-B2 Organoleptic compounds INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) 2019-10-08 US disclosed
US-10435645-B2 Organoleptic compounds INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) 2019-10-08 US disclosed
EP-3339278-B1 NOVEL ORGANOLEPTIC COMPOUNDS INT FLAVORS & FRAGRANCES INC (US) 2019-06-12 EP disclosed
EP-3339278-B1 NOVEL ORGANOLEPTIC COMPOUNDS INT FLAVORS & FRAGRANCES INC (US) 2019-06-12 EP disclosed
EP-3339278-A1 NOVEL ORGANOLEPTIC COMPOUNDS International Flavors & Fragrances Inc. (US) 2018-06-27 EP disclosed
EP-3339278-A1 NOVEL ORGANOLEPTIC COMPOUNDS International Flavors & Fragrances Inc. (US) 2018-06-27 EP disclosed
US-20180171263-A1 NOVEL ORGANOLEPTIC COMPOUNDS INTERNATIONAL FLAVORS & FRAGRANCES INC. 2018-06-21 US disclosed
US-20180171263-A1 NOVEL ORGANOLEPTIC COMPOUNDS INTERNATIONAL FLAVORS & FRAGRANCES INC. 2018-06-21 US disclosed
US-20180171263-A1 NOVEL ORGANOLEPTIC COMPOUNDS INTERNATIONAL FLAVORS & FRAGRANCES INC. 2018-06-21 US disclosed
EP-2411362-B1 Tricyclic indole derivatives as PBR ligands GE HEALTHCARE LTD (GB) 2017-05-31 EP disclosed
US-7968545-B2 Compositions useful as inhibitors of voltage-gated ion channels VERTEX PHARMACEUTICALS INC. (US) 2011-06-28 US disclosed
WO-2010109007-A2 INDOLE DERIVATIVES GE HEALTHCARE LIMITED (GB) 2010-09-30 WO disclosed
US-7799775-B2 such as 3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylthio]-3H-thieno[2,3-d]pyrimidin-4-one, having serotonin receptor modulatory activity, used for treating irritable bowel syndrome ASKA PHARMACEUTICAL CO., LTD. (JP) 2010-09-21 US disclosed
US-20070197551-A1 Pyrimidine derivatives ASKA PHARMACEUTICAL CO., LTD. (JP) 2007-08-23 US disclosed
CN-1922171-A Pyrimidine derivatives ASKA PHARM CO LTD (JP) 2007-02-28 CN disclosed
EP-1724267-A1 PYRIMIDINE DERIVATIVE ASKA Pharmaceutical Co., Ltd. (JP) 2006-11-22 EP disclosed
WO-2005014558-A1 CONDENSED PYRAMIDINE COMPOUNDS AS INHIBITORS OF VOLTAGE-GATED ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2005-02-17 WO disclosed
WO-2002028183-A1 FUNGICIDES SYNGENTA LIMITED (GB) 2002-04-11 WO disclosed
EP-0138527-A2 Herbicidal pyrazole derivatives NIPPON KAYAKU KABUSHIKI KAISHA (JP) 1985-04-24 EP disclosed
US-3948939-A 9-Acyl-1,2,3,4-tetrahydrocarbazole-3 and 4-carboxylic acids STERLING DRUG INC. (US) 1976-04-06 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 (3 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-20070197551-A1 Pyrimidine derivatives HTR3B, HTR3A, HTR1A TLR4 1492/4885ALDH1A1 2838/4885MAPT 4663/4885
US-20180171263-A1 NOVEL ORGANOLEPTIC COMPOUNDS TRPA1, TRPV1, TRPV5 TLR4 3544/4885ALDH1A1 143/4885MAPT 2278/4885
US-10435645-B2 Organoleptic compounds TRPA1, TRPV1, TRPV5 TLR4 3508/4885ALDH1A1 141/4885MAPT 2357/4885

“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.