SCHEMBL4122372

SCHEMBL4122372

CCCCC(=COC=O)CC

nearest known ligand 0.36

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CES1 P23141 3/20 0.36
CES2 O00748 2/20 0.36
ALDH1A1 P00352 3/20 0.33
TP53 P04637 1/20 0.33
CA1 P00915 1/20 0.32
TSHR P16473 1/20 0.31
TRPA1 O75762 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
SCHEMBL4376661 0.87 CES1 (0.36) CES1CES2ALDH1A1TP53CA1
SCHEMBL6728176 0.82
1,4-Butanediol SCHEMBL4370220 0.79 SMN1; SMN2 (0.44) CES1CES2ALDH1A1TSHR
SCHEMBL1734341 0.78 CES2 (0.41) CES1CES2ALDH1A1TSHR
1,5-Pentanediol SCHEMBL4371571 0.78 LMNA (0.46) CES1CES2ALDH1A1TSHR
SCHEMBL4367819 0.78 LMNA (0.46) CES1CES2ALDH1A1TSHR
SCHEMBL4373352 0.78 LMNA (0.46) CES1CES2ALDH1A1TSHR
1,6-Hexanediol SCHEMBL4369163 0.78 LMNA (0.46) CES1CES2ALDH1A1TSHR
SCHEMBL7076114 0.77 CES1 (0.39) CES1CES2ALDH1A1TP53CA1
SCHEMBL4374910 0.75 TSHR (0.35) TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090192153-A1 NOVEL ADENINE COMPOUND Dainippon Sumitomo Pharma Co., Ltd. a corporation of Japan (JP) 2009-07-30 US disclosed
US-20090118263-A1 Novel Adenine Compound DAINIPPON SUMITOMO PHARMA CO., LTD. (JP) 2009-05-07 US disclosed
US-20090105212-A1 NOVEL ADENINE COMPOUND Dainippon Sumitomo Pharma Co., Ltd. a corporation of Japan (JP) 2009-04-23 US disclosed
US-20090099216-A1 NOVEL ADENINE COMPOUND ASTRAZENECA AKTIEBOLAG A CORPORATION OF SWEDEN (SE) 2009-04-16 US disclosed
US-20080269240-A1 Novel Adenine Compound Dainippon Sumitomo Pharma Co., Ltd. a corporation of Japan (JP) 2008-10-30 US disclosed
EP-1939198-A1 NOVEL ADENINE COMPOUND Dainippon Sumitomo Pharma Co., Ltd. (JP) 2008-07-02 EP disclosed
EP-1939199-A1 NOVEL ADENINE COMPOUND Dainippon Sumitomo Pharma Co., Ltd. (JP) 2008-07-02 EP disclosed
EP-1939200-A1 NOVEL ADENINE COMPOUND Dainippon Sumitomo Pharma Co., Ltd. (JP) 2008-07-02 EP disclosed
EP-1939202-A1 NOVEL ADENINE COMPOUND Dainippon Sumitomo Pharma Co., Ltd. (JP) 2008-07-02 EP disclosed
EP-1939201-A1 NOVEL ADENINE COMPOUND Dainippon Sumitomo Pharma Co., Ltd. (JP) 2008-07-02 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 (5 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-20080269240-A1 Novel Adenine Compound ADORA1, ADORA2A, ADORA3 CES1 1631/4885CES2 3237/4885ALDH1A1 97/4885
US-20090118263-A1 Novel Adenine Compound ADORA1, ADORA2A, ADORA3 CES1 1807/4885CES2 2218/4885ALDH1A1 115/4885
US-20090099216-A1 NOVEL ADENINE COMPOUND ADORA1, CXCR6, NR0B1 CES1 3222/4885CES2 4157/4885ALDH1A1 1895/4885
US-20090105212-A1 NOVEL ADENINE COMPOUND XDH, ADORA1, NUDT1 CES1 1995/4885CES2 3095/4885ALDH1A1 410/4885
US-20090192153-A1 NOVEL ADENINE COMPOUND ADORA1, SLC28A1, ADORA2A CES1 1830/4885CES2 3684/4885ALDH1A1 155/4885

“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.