SCHEMBL2777913

SCHEMBL2777913

COc1cc2c(cc1C)OCCC2C1=NCCN1

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ADRA2A P08913 2/20 0.41
ADRA1A P35348 2/20 0.41
ADRA1D P25100 1/20 0.41
ADRA1B P35368 1/20 0.41
NISCH Q9Y2I1 4/20 0.39
CYP2D6 P10635 2/20 0.36
HTR2A P28223 1/20 0.36
HTR1A P08908 1/20 0.36
OPRM1 P35372 1/20 0.36
MEN1 O00255 1/20 0.36
ALDH1A1 P00352 1/20 0.36
BLM P54132 1/20 0.36
KMT2A Q03164 1/20 0.36
TAAR1 Q96RJ0 1/20 0.36

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
SCHEMBL2790488 0.79 CYP2D6 (0.44) ADRA2AADRA1AADRA1DADRA1BCYP2D6
SCHEMBL2778150 0.78 NISCH (0.48) ADRA2AADRA1ANISCHCYP2D6HTR1A
SCHEMBL2776285 0.77 ADRA1A (0.54) ADRA2AADRA1AADRA1DADRA1BCYP2D6
SCHEMBL769114 0.71 NISCH (0.56) ADRA2AADRA1AADRA1DADRA1BNISCH
SCHEMBL9814102 0.70 ADRA1A (0.48) ADRA2AADRA1ACYP2D6HTR1AOPRM1
Hydrochloric Acid SCHEMBL10749865 0.69 CYP2D6 (0.59) ADRA2AADRA1ACYP2D6HTR1AOPRM1
SCHEMBL2777989 0.69 MEN1 (0.34) ADRA2AMEN1KMT2A
Hydrochloric Acid SCHEMBL10747744 0.69 CYP2D6 (0.49) ADRA2AADRA1ACYP2D6HTR1AOPRM1
SCHEMBL10851796 0.69 ADRA2A (0.41) ADRA2AADRA1AADRA1DADRA1BCYP2D6
SCHEMBL16865524 0.69 HTR2A (0.37) HTR2AMEN1ALDH1A1KMT2A

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
US-7767667-B2 Pesticidal heterocycles FMC CORPORATION (US) 2010-08-03 US disclosed
US-20090012070-A1 PESTICIDAL HETEROCYCLES BAYER CROPSCIENCE AG (DE) 2009-01-08 US disclosed
US-7417057-B2 Pesticidal heterocycles BAYER CROPSCIENCE AG (DE) 2008-08-26 US disclosed
US-20050143418-A1 Pesticidal heterocycles FMC CORPORATION 2005-06-30 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 (2 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-20090012070-A1 PESTICIDAL HETEROCYCLES DDT, CBR3, ACHE ADRA2A 1935/4885ADRA1A 1130/4885ADRA1D 1129/4885
US-20050143418-A1 Pesticidal heterocycles DDT, TRHR, ACHE ADRA2A 1884/4885ADRA1A 974/4885ADRA1D 1044/4885

“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.