SCHEMBL5239804

SCHEMBL5239804

CC(C)C(C#N)(CCCN1CCN(c2ccccc2)CC1)c1ccccc1

nearest known ligand 0.60

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
KCNA3 P22001 1/20 0.60
CHRM4 P08173 1/20 0.56
CHRM3 P20309 1/20 0.56
KCNH2 Q12809 2/20 0.51
SIGMAR1 Q99720 6/20 0.48
EBP Q15125 2/20 0.48
CCR3 P51677 1/20 0.48
CYP2D6 P10635 1/20 0.48
DRD2 P14416 3/20 0.47
RAB9A P51151 1/20 0.45
NPSR1 Q6W5P4 1/20 0.45
CACNA1B Q00975 1/20 0.45
HTR2A P28223 2/20 0.45
HTR1A P08908 1/20 0.45
HRH1 P35367 1/20 0.45
DRD3 P35462 1/20 0.45
TMEM97 Q5BJF2 1/20 0.45

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
SCHEMBL14431859 0.92 CCR3 (0.54) KCNA3CHRM4CHRM3KCNH2SIGMAR1
SCHEMBL5240018 0.90 RAB9A (0.52) KCNA3CHRM4CHRM3SIGMAR1EBP
SCHEMBL14431920 0.89 RAB9A (0.58) KCNA3CHRM4CHRM3SIGMAR1EBP
SCHEMBL14431854 0.89 SIGMAR1 (0.51) KCNA3CHRM4CHRM3KCNH2SIGMAR1
SCHEMBL5750440 0.86 CCR3 (0.52) KCNA3CHRM4CHRM3SIGMAR1EBP
SCHEMBL5754473 0.86 SIGMAR1 (0.49) KCNA3CHRM4CHRM3KCNH2SIGMAR1
SCHEMBL5239794 0.85 SIGMAR1 (0.60) KCNA3SIGMAR1EBPCCR3
SCHEMBL5237846 0.85 SIGMAR1 (0.60) KCNA3CHRM4CHRM3SIGMAR1EBP
SCHEMBL5235995 0.85 CHRM4 (0.54) KCNA3CHRM4CHRM3SIGMAR1EBP
SCHEMBL5240261 0.84 KCNH2 (0.53) KCNH2SIGMAR1DRD2HTR1ADRD3

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
EP-1818326-A1 Nitrogen-containing heterocyclic compounds and pharmaceutical composition containing the compounds Eisai R&D Management Co., Ltd. (JP) 2007-08-15 EP disclosed
US-20060084658-A1 Nitrogen-containing cyclic compound and pharmaceutical composition containing the compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2006-04-20 US disclosed
US-6906072-B1 Piperazine compound and pharmaceutical composition containing the compound EISAI CO., LTD. (JP) 2005-06-14 US disclosed
US-20040220193-A1 Nitrogen-containing cyclic compound and pharmaceutical composition containing the compound EISAI CO., LTD. 2004-11-04 US disclosed
EP-1254895-A1 NITROGENOUS CYCLIC COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME Eisai Co., Ltd. (JP) 2002-11-06 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-20040220193-A1 Nitrogen-containing cyclic compound and pharmaceutical composition containing the compound CACNA1D, CACNA1B, CACNA1E KCNA3 278/4885CHRM4 457/4885CHRM3 343/4885
US-20060084658-A1 Nitrogen-containing cyclic compound and pharmaceutical composition containing the compound CACNA1B, CACNA1E, CACNA1D KCNA3 225/4885CHRM4 256/4885CHRM3 214/4885

“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.