SCHEMBL5240752

SCHEMBL5240752

CC(C)C(C#N)(CCCN1CCN(CCOc2cccc(C#N)n2)CC1)c1ccc(C#N)s1

nearest known ligand 0.37

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CTSS P25774 1/20 0.37
CTSK P43235 1/20 0.37
CACNA1B Q00975 3/20 0.35
MEN1 O00255 2/20 0.33
MAPT P10636 1/20 0.33
KMT2A Q03164 1/20 0.33
SCN7A Q01118 1/20 0.31
KDM1A O60341 1/20 0.31
HRH3 Q9Y5N1 2/20 0.31
HTR1A P08908 2/20 0.31
DRD2 P14416 2/20 0.31
HTR2A P28223 2/20 0.31
KDR P35968 1/20 0.30
MGLL Q99685 1/20 0.30

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
SCHEMBL5237180 0.87 CTSS (0.39) CTSSCTSKCACNA1BMEN1MAPT
SCHEMBL5241749 0.84 CACNA1B (0.48) CACNA1BMEN1HTR1ADRD2HTR2A
SCHEMBL5240703 0.82 ALDH1A1 (0.44) CACNA1BMEN1MAPTKMT2AHRH3
SCHEMBL5242024 0.82 CACNA1B (0.42) CACNA1BMEN1KMT2AHTR1ADRD2
SCHEMBL14431932 0.82 L3MBTL1 (0.45) CACNA1BMEN1KMT2AHTR1A
SCHEMBL5230681 0.82 CACNA1B (0.43) CACNA1BMEN1KMT2AHRH3DRD2
SCHEMBL5236614 0.81 SCN9A (0.37) CTSSCTSKCACNA1BDRD2
SCHEMBL5243213 0.81 LMNA (0.50) CACNA1BMEN1KMT2AHRH3
SCHEMBL5235391 0.81 CACNA1B (0.41) CACNA1BMEN1KMT2AKDM1AHTR1A
SCHEMBL5236752 0.81 KDM4E (0.41) CACNA1BMEN1KMT2AHRH3HTR1A

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 6 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
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 CTSS 4271/4885CTSK 4104/4885CACNA1B 2/4885
US-20060084658-A1 Nitrogen-containing cyclic compound and pharmaceutical composition containing the compound CACNA1B, CACNA1E, CACNA1D CTSS 4013/4885CTSK 3943/4885CACNA1B 1/4885

“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.