SCHEMBL2654972

SCHEMBL2654972

[CH]=CC(=O)N(C)CCC#N

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 1/20 0.56
ALDH1A1 P00352 12/20 0.37
MAPT P10636 1/20 0.37
HPGD P15428 1/20 0.37
HTT P42858 1/20 0.35
KDM4E B2RXH2 5/20 0.35
SMN1; SMN2 Q16637 2/20 0.35
KMT2A Q03164 3/20 0.33
MEN1 O00255 2/20 0.33
THRB P10828 1/20 0.33
HSD17B10 Q99714 1/20 0.33
GAA P10253 2/20 0.33
GLA P06280 1/20 0.33
NPC1 O15118 2/20 0.32
L3MBTL1 Q9Y468 1/20 0.32
RAB9A P51151 1/20 0.32
CYP1A2 P05177 1/20 0.32
CYP3A4 P08684 1/20 0.32
CYP2D6 P10635 1/20 0.32
CYP2C9 P11712 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
SCHEMBL2654974 0.80 CASP1 (0.56) CASP1ALDH1A1MAPTHPGDHTT
SCHEMBL21846296 0.74 CASP1 (0.58) CASP1ALDH1A1MAPTHPGDHTT
SCHEMBL50495 0.74
SCHEMBL7815976 0.74 CA12 (0.33) CASP1MAPT
SCHEMBL21680771 0.74
SCHEMBL7823221 0.74
SCHEMBL3558943 0.74
SCHEMBL22922461 0.72
SCHEMBL6631976 0.72
SCHEMBL3810193 0.72

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7700638-B2 1,5,7-trisubstituted benzimidazole derivatives and their use for modulating the GABAA receptor complex N. V. ORGANON (NL) 2010-04-20 US disclosed
US-20070021482-A1 1,5,7-Trisubstituted benzimidazole derivatives and their use for modulating the gabaa receptor complex N.V. ORGANON (NL) 2007-01-25 US disclosed
EP-1678144-A1 1,5,7-TRISUBSTITUTED BENZIMIDAZOLE DERIVATIVES AND THEIR USE FOR MODULATING THE GABA-a RECEPTOR COMPLEX Akzo Nobel N.V. (NL) 2006-07-12 EP disclosed
WO-2005040131-A1 1,5,7-TRISUBSTITUTED BENZIMIDAZOLE DERIVATIVES AND THEIR USE FOR MODULATING THE GABAA RECEPTOR COMPLEX AKZO NOBEL N.V. (NL) 2005-05-06 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 (1 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-20070021482-A1 1,5,7-Trisubstituted benzimidazole derivatives and their use for modulating the gabaa receptor complex GABRB1, GABRA5, GABRB2 CASP1 3020/4885ALDH1A1 541/4885MAPT 1065/4885

“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.