SCHEMBL543406

SCHEMBL543406

C1CCN(C2=NCCO2)CC1

nearest known ligand 0.69

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADRA2A P08913 2/20 0.69
ADRA2B P18089 2/20 0.69
ADRA2C P18825 2/20 0.69
USP2 O75604 3/20 0.39
INMT O95050 1/20 0.39
ALDH1A1 P00352 4/20 0.38
TSHR P16473 1/20 0.38
LMNA P02545 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
CYP17A1 P05093 4/20 0.35
CYP21A2 P08686 4/20 0.35
CYP11B1 P15538 4/20 0.35
CYP1A2 P05177 1/20 0.34
CYP2C19 P33261 1/20 0.34
ADRA1A P35348 1/20 0.34
KCNH2 Q12809 1/20 0.33
HRH3 Q9Y5N1 1/20 0.33
HSD17B10 Q99714 3/20 0.32
MAPK1 P28482 2/20 0.31
SMN1; SMN2 Q16637 2/20 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
SCHEMBL11742221 1.00 ADRA2A (0.69) ADRA2AADRA2BADRA2CUSP2INMT
SCHEMBL11742531 1.00 ADRA2A (0.69) ADRA2AADRA2BADRA2CUSP2INMT
SCHEMBL7624477 0.98 ADRA2A (0.72) ADRA2AADRA2BADRA2CUSP2INMT
SCHEMBL5658841 0.88
SCHEMBL11738855 0.82 ADRA2A (1.00) ADRA2AADRA2BADRA2CALDH1A1LMNA
SCHEMBL15011277 0.78 ADRA2A (0.64) ADRA2AADRA2BADRA2CUSP2ALDH1A1
Hydrochloric Acid SCHEMBL15006876 0.77 ADRA2A (0.62) ADRA2AADRA2BADRA2CUSP2ALDH1A1
SCHEMBL11746021 0.75 ADRA2A (0.60) ADRA2AADRA2BADRA2CUSP2ALDH1A1
SCHEMBL11742836 0.74 ADRA2A (0.49) ADRA2AADRA2BADRA2CALDH1A1TSHR
SCHEMBL27630439 0.71 ADRA2A (0.55) ADRA2AADRA2BADRA2CUSP2SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-113816944-A Anti-filovirus compounds and uses thereof 中山大学 2021-12-21 CN disclosed
CN-111278825-A Diazaspiro ROCK inhibitors 百时美施贵宝公司 2020-06-12 CN disclosed
US-8110598-B2 (+-) Ethyl 3-{4-[2-(pyrrol-1-yl)ethoxy]phenyl}-2-ethoxypropanoate; hyperlipidaemia, hypercholesteremia, hyperglycemia, obesity, impaired glucose intolerance, leptin resistance, insulin resistance, reducing plasma glucose, triglycerides, total cholesterol, LDL, VLDL or free fatty acids in the plasma CADILA HEALTHCARE LIMITED (IN) 2012-02-07 US disclosed
US-20080188402-A1 NOVEL HETEROCYCLIC COMPOUNDS, THEIR PREPARATION, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM AND THEIR USE IN MEDICINE CADILLA HEALTHCARE LIMITED (IN) 2008-08-07 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 (1 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-20080188402-A1 NOVEL HETEROCYCLIC COMPOUNDS, THEIR PREPARATION, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM AND THEIR USE IN MEDICINE CYP11B2, MAPT, CYP11B1 ADRA2A 1460/4885ADRA2B 1068/4885ADRA2C 187/4885

“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.