SCHEMBL5229517

SCHEMBL5229517

CC(C)C(C#N)(CCCN1CC[C@@H](NC(=O)OC(C)(C)C)C1)c1ccc(C#N)s1

nearest known ligand 0.49

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
KCNA3 P22001 1/20 0.49
HRH2 P25021 5/20 0.44
HRH1 P35367 5/20 0.44
CTSK P43235 2/20 0.42
CACNA1B Q00975 2/20 0.40
CCR5 P51681 1/20 0.39
DRD2 P14416 1/20 0.39
KDM4D Q6B0I6 6/20 0.38
JAK3 P52333 1/20 0.36
BTK Q06187 1/20 0.36
NSD2 O96028 1/20 0.36

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
SCHEMBL5226924 0.84 KCNA3 (0.65) KCNA3HRH2HRH1CTSKCACNA1B
SCHEMBL5232122 0.80 GPR119 (0.41) HRH2HRH1NSD2
SCHEMBL5234934 0.79 HRH2 (0.41) HRH2HRH1CACNA1B
SCHEMBL1714253 0.73 HRH2 (0.68) KCNA3HRH2HRH1CTSK
SCHEMBL5240611 0.72 CACNA1B (0.33) CACNA1B
SCHEMBL25700736 0.71 CTSK (0.51) KCNA3HRH2HRH1CTSKCCR5
SCHEMBL5218948 0.71 HRH2 (0.68) HRH2HRH1
SCHEMBL20689233 0.70 CTSK (0.62) KCNA3HRH2HRH1CTSKCCR5
SCHEMBL13583442 0.70 CTSK (0.54) KCNA3HRH2HRH1CTSKCCR5
SCHEMBL28249233 0.70 CTSK (0.54) KCNA3HRH2HRH1CTSKCCR5

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-1254895-B1 NITROGENOUS CYCLIC COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME EISAI R&D MAN CO LTD (JP) 2007-05-23 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 278/4885HRH2 66/4885HRH1 63/4885
US-20060084658-A1 Nitrogen-containing cyclic compound and pharmaceutical composition containing the compound CACNA1B, CACNA1E, CACNA1D KCNA3 225/4885HRH2 62/4885HRH1 55/4885

“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.