SCHEMBL22183231

SCHEMBL22183231

CCc1ccc(C2CCCCC2)c(C)c1N

nearest known ligand 0.38

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CEL P19835 2/20 0.38
PTGDR2 Q9Y5Y4 3/20 0.36
TDO2 P48775 2/20 0.36
HTR2C P28335 2/20 0.35
JAK2 O60674 1/20 0.35
JAK1 P23458 1/20 0.35
JAK3 P52333 1/20 0.35
NUDT1 P36639 1/20 0.34
BACE1 P56817 1/20 0.34
HTR6 P50406 1/20 0.33
HTR2A P28223 1/20 0.33

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
SCHEMBL27672685 0.82 HTR2C (0.42) CELPTGDR2HTR2CHTR6
SCHEMBL533559 0.79 HTR2C (0.46) CELTDO2HTR2CJAK2JAK1
SCHEMBL24172412 0.77 BACE1 (0.40) PTGDR2TDO2JAK2JAK1JAK3
SCHEMBL534091 0.77 HTR2C (0.47) CELTDO2HTR2CHTR6
SCHEMBL28645757 0.76 NUDT1 (0.45) CELPTGDR2TDO2HTR2CNUDT1
SCHEMBL8167267 0.75 NOS3 (0.32)
SCHEMBL31240954 0.74 HTR2C (0.52) CELPTGDR2HTR2CHTR6
Water SCHEMBL7545990 0.74 CYP3A4 (0.38) CELPTGDR2TDO2HTR2CNUDT1
SCHEMBL27859396 0.74 CYP3A4 (0.38) CELPTGDR2TDO2HTR2CNUDT1
SCHEMBL24749657 0.72 OPRL1 (0.34) CELHTR2CHTR6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20200207720-A1 BEZIMIDAZOLE DERIVATIVES AS ADENOSINE RECEPTOR ANTAGONISTS MERCK PATENT GMBH (DE) 2020-07-02 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-20200207720-A1 BEZIMIDAZOLE DERIVATIVES AS ADENOSINE RECEPTOR ANTAGONISTS ADORA1, ADORA2A, ADORA3 CEL 3995/4885PTGDR2 735/4885TDO2 3033/4885

“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.