SCHEMBL13036601

SCHEMBL13036601

CC(C)(C)NC(c1ccccc1)C(F)F

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HRH1 P35367 2/20 0.48
CACNA1F O60840 1/20 0.48
CHRM2 P08172 1/20 0.48
CHRM1 P11229 1/20 0.48
ADRA2B P18089 1/20 0.48
CHRM3 P20309 1/20 0.48
ADRA1A P35348 1/20 0.48
OPRK1 P41145 1/20 0.48
CACNA1D Q01668 1/20 0.48
SLC6A3 Q01959 1/20 0.48
KCNH2 Q12809 1/20 0.48
CACNA1S Q13698 1/20 0.48
CACNA1C Q13936 1/20 0.48
SCN5A Q14524 1/20 0.48
SLC6A4 P31645 1/20 0.48
AOC3 Q16853 2/20 0.35
KMT2A Q03164 1/20 0.35
RIPK1 Q13546 2/20 0.34
MAPT P10636 1/20 0.34
KEAP1 Q14145 2/20 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
SCHEMBL14176512 0.87 HRH1 (0.55) HRH1CACNA1FCHRM2CHRM1ADRA2B
SCHEMBL28288447 0.87 HRH1 (0.55) HRH1CACNA1FCHRM2CHRM1ADRA2B
SCHEMBL6544199 0.81 CHRM2 (0.55) HRH1CACNA1FCHRM2CHRM1ADRA2B
SCHEMBL2622207 0.73 HRH1 (0.55) HRH1CACNA1FCHRM2CHRM1ADRA2B
SCHEMBL8233039 0.72 TDP1 (0.38) CHRM2ADRA1AAOC3KMT2AKEAP1
SCHEMBL25264699 0.72 AOC3 (0.32) HRH1CACNA1FCHRM2CHRM1ADRA2B
SCHEMBL25482504 0.72 AOC3 (0.32) HRH1CACNA1FCHRM2CHRM1ADRA2B
SCHEMBL23898741 0.72 AOC3 (0.32) HRH1CACNA1FCHRM2CHRM1ADRA2B
SCHEMBL30018521 0.72 AOC3 (0.32) HRH1CACNA1FCHRM2CHRM1ADRA2B
SCHEMBL25264698 0.72 AOC3 (0.32) HRH1CACNA1FCHRM2CHRM1ADRA2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7834034-B2 Benzothiophene derivatives MERCK SHARP & DOHME CORP. (US) 2010-11-16 US disclosed
US-20090082308-A1 Benzothiophene derivatives MERCK SHARP & DOHME LLC 2009-03-26 US disclosed
US-20090012075-A1 Fluorinated Arylamide Derivatives MERCK SHARP & DOHME CORP. 2009-01-08 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-20090012075-A1 Fluorinated Arylamide Derivatives HDAC5, AADAC, HDAC6 HRH1 230/4885CACNA1F 4084/4885CHRM2 2776/4885
US-20090082308-A1 Benzothiophene derivatives BRDT, HDAC5, BRPF3 HRH1 201/4885CACNA1F 3906/4885CHRM2 3260/4885

“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.