SCHEMBL3829435

SCHEMBL3829435

CCN(CC)CC.CCOC(=O)CCO

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 2/20 0.52
MGAM O43451 1/20 0.52
SI P14410 1/20 0.52
MGAM2 Q2M2H8 1/20 0.52
ALDH1A1 P00352 5/20 0.48
TRPA1 O75762 1/20 0.48
CYP4F2 P78329 3/20 0.47
CYP4A11 Q02928 3/20 0.47
CYP1A2 P05177 1/20 0.47
CA12 O43570 1/20 0.42
CA1 P00915 1/20 0.42
CA2 P00918 1/20 0.42
CA9 Q16790 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.39
NR1I2 O75469 1/20 0.38
PGR P06401 1/20 0.38
ADORA3 P0DMS8 1/20 0.38
PTGS2 P35354 1/20 0.38
PDE4D Q08499 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38

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
SCHEMBL6403 0.89
SCHEMBL30800905 0.89 GAA (0.65) GAAMGAMSIMGAM2ALDH1A1
Water SCHEMBL555135 0.86
SCHEMBL16698948 0.86
Ammonia Solution, Strong SCHEMBL3152412 0.86
Alcohol SCHEMBL9306984 0.86 GAA (0.62) GAAMGAMSIMGAM2ALDH1A1
Hydrochloric Acid SCHEMBL2655390 0.86
Water SCHEMBL2542900 0.86 GAA (0.62) GAAMGAMSIMGAM2ALDH1A1
Acetone SCHEMBL8627214 0.84 GAA (0.59) GAAMGAMSIMGAM2ALDH1A1
Cyclohexane SCHEMBL509461 0.82 GAA (0.56) GAAMGAMSIMGAM2ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8680092-B2 Nitrogenous heterocyclic compound and medicinal use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2014-03-25 US disclosed
US-8658131-B2 Compounds comprising 4-benzoylpiperidine as a sigma-1-selective ligand WASHINGTON UNIVERSITY (US) 2014-02-25 US disclosed
US-20110311447-A1 Compounds comprising 4-benzoylpiperidine as a Sigma-1-selective ligand WASHINGTON UNIVERSITY (US) 2011-12-22 US disclosed
US-20090233908-A1 NITROGENOUS HETEROCYCLIC COMPOUND AND MEDICINAL USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2009-09-17 US disclosed
EP-1771440-A4 GENERIC PROBES FOR THE DETECTION OF PHOSPHORYLATED SEQUENCES AMGEN INC (US) 2009-09-02 EP disclosed
EP-1771440-A1 GENERIC PROBES FOR THE DETECTION OF PHOSPHORYLATED SEQUENCES Amgen, Inc (US) 2007-04-11 EP disclosed
EP-1701954-A1 N-SUBSTITUTED PIPERIDINE AND PIPERAZINE DERIVATIVES Warner-Lambert Company LLC (US) 2006-09-20 EP disclosed
US-20060089414-A1 Generic probes for the detection of phosphorylated sequences AMGEN INC. 2006-04-27 US disclosed
WO-2006014645-A1 GENERIC PROBES FOR THE DETECTION OF PHOSPHORYLATED SEQUENCES AMGEN INC. (US) 2006-02-09 WO disclosed
WO-2005066165-A1 N-SUBSTITUTED PIPERIDINE AND PIPERAZINE DERIVATIVES WARNER-LAMBERT COMPANY LLC (US) 2005-07-21 WO 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-20090233908-A1 NITROGENOUS HETEROCYCLIC COMPOUND AND MEDICINAL USE THEREOF CXCR4, CXCR1, CXCL12 GAA 3655/4885MGAM 4390/4885SI 1618/4885
US-20110311447-A1 Compounds comprising 4-benzoylpiperidine as a Sigma-1-selective ligand SIGMAR1, TMEM97, OPRM1 GAA 2654/4885MGAM 4511/4885SI 3506/4885
US-20060089414-A1 Generic probes for the detection of phosphorylated sequences ACP1, PTPRG, PTPRF GAA 749/4885MGAM 1171/4885SI 1520/4885

“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.