SCHEMBL5236259

SCHEMBL5236259

CC(C)C(C#N)(CCCN1CCN(CCOc2ccc(F)cc2C#N)CC1)c1cccs1

nearest known ligand 0.39

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CACNA1B Q00975 3/20 0.39
SIGMAR1 Q99720 1/20 0.36
HTR1A P08908 6/20 0.36
HTR7 P34969 2/20 0.36
CTSS P25774 2/20 0.35
CTSK P43235 2/20 0.35
AR P10275 1/20 0.35
KCNA5 P22460 4/20 0.34
HTR2A P28223 5/20 0.34
DRD2 P14416 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
USP2 O75604 1/20 0.32
ALDH1A1 P00352 1/20 0.32
HPGD P15428 1/20 0.32

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
SCHEMBL5235394 0.86 CACNA1B (0.41) CACNA1BSIGMAR1HTR1AHTR7CTSS
SCHEMBL5753210 0.86 KCNA5 (0.48) CACNA1BSIGMAR1HTR1AHTR7KCNA5
SCHEMBL5240694 0.85 HTR1A (0.43) CACNA1BSIGMAR1HTR1AHTR7KCNA5
SCHEMBL5273490 0.85 CACNA1B (0.41) CACNA1BHTR1AHTR7CTSSCTSK
SCHEMBL14432557 0.81 KCNA5 (0.52) CACNA1BKCNA5MEN1
SCHEMBL5241348 0.81 CACNA1B (0.49) CACNA1BSIGMAR1HTR1AHTR7KCNA5
SCHEMBL14431852 0.80 KCNA5 (0.49) CACNA1BSIGMAR1HTR1AKCNA5HTR2A
SCHEMBL5229426 0.80 CACNA1B (0.44) CACNA1BKCNA5DRD2MEN1KMT2A
SCHEMBL5272498 0.80 CACNA1B (0.38) CACNA1BSIGMAR1HTR1AKCNA5HTR2A
SCHEMBL5241662 0.79 CACNA1B (0.35) CACNA1BSIGMAR1HTR1ACTSSCTSK

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 CACNA1B 2/4885SIGMAR1 143/4885HTR1A 126/4885
US-20060084658-A1 Nitrogen-containing cyclic compound and pharmaceutical composition containing the compound CACNA1B, CACNA1E, CACNA1D CACNA1B 1/4885SIGMAR1 133/4885HTR1A 202/4885

“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.