SCHEMBL128806

SCHEMBL128806

COc1c(CCN)ccc(Br)c1CO

nearest known ligand 0.45

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 6/20 0.42
HTR2A P28223 2/20 0.42
HTR2C P28335 2/20 0.42
CA2 P00918 1/20 0.41
CA4 P22748 1/20 0.41
CYP1A2 P05177 1/20 0.38
ADRA1A P35348 1/20 0.36
HTR2B P41595 1/20 0.35

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
SCHEMBL127864 0.81 TAAR1 (0.49) TAAR1HTR2AHTR2CCYP1A2ADRA1A
SCHEMBL128943 0.78 ALDH1A1 (0.38) CA2CA4CYP1A2
SCHEMBL16510689 0.75 TAAR1 (0.44) TAAR1HTR2AHTR2CCYP1A2ADRA1A
SCHEMBL12071515 0.75 TAAR1 (0.46) TAAR1HTR2AHTR2CCYP1A2ADRA1A
SCHEMBL22953956 0.74 CA2 (0.52) CA2CA4
SCHEMBL31172578 0.70 CA2 (0.41) CA2CA4
SCHEMBL25256154 0.69 CA2 (0.46) CA2CA4
SCHEMBL30001324 0.69 CA2 (0.46) CA2CA4CYP1A2
SCHEMBL29186969 0.69 CA2 (0.46) CA2CA4CYP1A2
SCHEMBL1253168 0.68 AOC3 (0.64) TAAR1HTR2AHTR2CCYP1A2ADRA1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9227966-B2 Antimicrobial agents RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 2016-01-05 US disclosed
US-8933096-B2 Antimicrobial agents Rugers, The State University of New Jersey (US) 2015-01-13 US disclosed
US-20140315939-A1 ANTIMICROBIAL AGENTS RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) 2014-10-23 US disclosed
US-20130116278-A1 ANTIMICROBIAL AGENTS RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY 2013-05-09 US disclosed
US-20120059026-A1 ANTIMICROBIAL AGENTS UNIVERSITY OF MEDICINE AND DENTISTRY OF NEW JERSEY (US) 2012-03-08 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 (3 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-20130116278-A1 ANTIMICROBIAL AGENTS MRPL21, ARG1, RPP30 TAAR1 1770/4885HTR2A 4746/4885HTR2C 4829/4885
US-20120059026-A1 ANTIMICROBIAL AGENTS ZYX, Q6ZSR9, ZC3HAV1L TAAR1 4232/4885HTR2A 4580/4885HTR2C 4542/4885
US-20140315939-A1 ANTIMICROBIAL AGENTS ZYX, Q6ZSR9, ZC3HAV1L TAAR1 4425/4885HTR2A 4514/4885HTR2C 4493/4885

“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.