SCHEMBL9231237

SCHEMBL9231237

COc1cc(C(=O)O)c2c(CCNC3CN4CCC3CC4)n[nH]c2c1

nearest known ligand 0.37

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 1/20 0.37
HTR3A P46098 7/20 0.37
CHRNA7 P36544 3/20 0.37
HTR3E A5X5Y0 2/20 0.35
HTR3B O95264 2/20 0.35
HTR3D Q70Z44 2/20 0.35
HTR3C Q8WXA8 2/20 0.35
HTR5A P47898 1/20 0.35
MEN1 O00255 1/20 0.35
CYP2D6 P10635 1/20 0.35
CYP2C9 P11712 1/20 0.35
CYP2C19 P33261 1/20 0.35
KMT2A Q03164 1/20 0.35
MAPK1 P28482 1/20 0.34
PDE3B Q13370 1/20 0.33
PDE3A Q14432 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
SCHEMBL9231230 1.00 SIGMAR1 (0.37) SIGMAR1HTR3ACHRNA7HTR3EHTR3B
SCHEMBL1077863 0.99 SIGMAR1 (0.37) SIGMAR1HTR3ACHRNA7HTR3EHTR3B
SCHEMBL1080364 0.93 SIGMAR1 (0.37) SIGMAR1HTR3ACHRNA7HTR3EHTR3B
SCHEMBL1080362 0.93 SIGMAR1 (0.37) SIGMAR1HTR3ACHRNA7HTR3EHTR3B
Lithium Ion SCHEMBL1077860 0.91 SIGMAR1 (0.36) SIGMAR1HTR3ACHRNA7HTR3EHTR3B
SCHEMBL13387268 0.88 SIGMAR1 (0.39) SIGMAR1HTR3ACHRNA7
SCHEMBL13387265 0.88 SIGMAR1 (0.39) SIGMAR1HTR3ACHRNA7
SCHEMBL1079419 0.83 SIGMAR1 (0.38) SIGMAR1HTR3ACHRNA7HTR3EHTR3B
SCHEMBL1079421 0.83 SIGMAR1 (0.38) SIGMAR1HTR3ACHRNA7HTR3EHTR3B
SCHEMBL9234400 0.82 CHRNA7 (0.47) SIGMAR1HTR3ACHRNA7

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-9045501-B2 5-HT3 receptor modulators, methods of making, and use thereof ALBANY MOLECULAR RESEARCH, INC. (US) 2015-06-02 US disclosed
US-20140234443-A1 5-HT3 RECEPTOR MODULATORS, METHODS OF MAKING, AND USE THEREOF ALBANY MOLECULAR RESEARCH, INC. (US) 2014-08-21 US disclosed
US-8710046-B2 5-HT3 receptor modulators, methods of making, and use thereof ALBANY MOLECULAR RESEARCH, INC. (US) 2014-04-29 US disclosed
US-20120270857-A1 5-HT3 RECEPTOR MODULATORS, METHODS OF MAKING, AND USE THEREOF ALBANY MOLECULAR RESEARCH, INC. (US) 2012-10-25 US disclosed
EP-2459563-A2 5-HT3 RECEPTOR MODULATORS, METHODS OF MAKING, AND USE THEREOF Albany Molecular Research, Inc. (US) 2012-06-06 EP 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-20120270857-A1 5-HT3 RECEPTOR MODULATORS, METHODS OF MAKING, AND USE THEREOF HTR3A, HTR5A, HTR3B SIGMAR1 209/4885HTR3A 1/4885CHRNA7 300/4885
US-20140234443-A1 5-HT3 RECEPTOR MODULATORS, METHODS OF MAKING, AND USE THEREOF HTR3A, HTR5A, HTR3B SIGMAR1 209/4885HTR3A 1/4885CHRNA7 300/4885

“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.