SCHEMBL543405

SCHEMBL543405

C1CCC(C2=NCCO2)[N]C1

nearest known ligand 0.39

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ADRA2A P08913 5/20 0.39
ADRA2B P18089 5/20 0.39
ADRA2C P18825 5/20 0.39
ADRA1A P35348 3/20 0.39
GMNN O75496 1/20 0.32
CYP1A2 P05177 1/20 0.32
CYP3A4 P08684 1/20 0.32
HTR1A P08908 1/20 0.32
CYP2D6 P10635 1/20 0.32
CYP2C9 P11712 1/20 0.32
TSHR P16473 1/20 0.32
OPRK1 P41145 1/20 0.32
HIF1A Q16665 1/20 0.32
NISCH Q9Y2I1 1/20 0.32

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
SCHEMBL961726 0.74 ADRA2A (0.44) ADRA2AADRA2BADRA2CADRA1AGMNN
SCHEMBL471865 0.74 ADRA2A (0.44) ADRA2AADRA2BADRA2CADRA1AGMNN
SCHEMBL961378 0.72 ADRA2A (0.47) ADRA2AADRA2BADRA2CADRA1AGMNN
Hydrogen Sulfide SCHEMBL721911 0.71 ADRA2A (0.46) ADRA2AADRA2BADRA2CADRA1AGMNN
SCHEMBL11740603 0.70
SCHEMBL19612832 0.69
SCHEMBL2778023 0.69 ADRA2A (0.38) ADRA2AADRA2BADRA2CADRA1AGMNN
SCHEMBL11743173 0.69 ADRA2A (0.38) ADRA2AADRA2BADRA2CADRA1AGMNN
SCHEMBL2782843 0.67 ADRA2A (0.37) ADRA2AADRA2BADRA2CADRA1AGMNN
SCHEMBL20878701 0.65 MEN1 (0.38) ADRA2AADRA2BADRA2CADRA1ACYP1A2

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.