SCHEMBL13554334

SCHEMBL13554334

CCC(CC(=O)OC1CC(C)(C)N(O)C(C)(C)C1)C(=O)OC1CC(C)(C)N(OC)C(C)(C)C1

nearest known ligand 0.34

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.34
HTT P42858 1/20 0.34
TSHR P16473 2/20 0.30
KMT2A Q03164 1/20 0.30
CHRM2 P08172 1/20 0.30
CHRM1 P11229 1/20 0.30
CHRM3 P20309 1/20 0.30
ADRA1A P35348 1/20 0.30
CHRNA4 P43681 1/20 0.30
HTR3A P46098 1/20 0.30
KCNH2 Q12809 1/20 0.30
CYP2D6 P10635 1/20 0.30

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
SCHEMBL13554373 0.95 TSHR (0.33) GAATSHRKMT2ACHRM2CHRM1
SCHEMBL15672479 0.92 GAA (0.39) GAAHTTCHRM2CHRM1CHRM3
SCHEMBL16790834 0.88 GAA (0.36) GAAHTTCHRM2CHRM1CHRM3
SCHEMBL19937260 0.86 GAA (0.35) GAAHTTCHRM2CHRM1CHRM3
SCHEMBL19720347 0.86 GAA (0.35) GAAHTTCHRM2CHRM1CHRM3
SCHEMBL19401234 0.86 GAA (0.36) GAAHTTTSHRKMT2ACYP2D6
SCHEMBL13554261 0.86 GAA (0.36) GAAHTTTSHRKMT2ACYP2D6
SCHEMBL16869880 0.85 GAA (0.34) GAAHTTCHRM2CHRM1CHRM3
SCHEMBL13554332 0.85 GAA (0.36) GAAHTTTSHRKMT2ACYP2D6
SCHEMBL19623163 0.84 NAAA (0.34) GAAHTTKMT2A

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-20120268706-A1 COMPOUNDS AND LIQUID-CRYSTALLINE MEDIUM MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-10-25 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-20120268706-A1 COMPOUNDS AND LIQUID-CRYSTALLINE MEDIUM NEFM, VIM, FLNB GAA 4098/4885HTT 2837/4885TSHR 4504/4885

“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.