SCHEMBL2661735

SCHEMBL2661735

CC(=O)N1CC=C(c2cccc([N+](=O)[O-])c2)CC1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
QDPR P09417 2/20 0.57
ALDH1A1 P00352 5/20 0.48
ITGB2 P05107 1/20 0.48
ICAM1 P05362 1/20 0.48
ITGAL P20701 1/20 0.48
KCNH2 Q12809 1/20 0.45
HRH3 Q9Y5N1 1/20 0.45
PDE4B Q07343 1/20 0.44
PKM P14618 1/20 0.44
SLC6A4 P31645 1/20 0.44
KMT2A Q03164 2/20 0.43
POLB P06746 1/20 0.43
NPC1 O15118 2/20 0.43
RAB9A P51151 2/20 0.43
MEN1 O00255 1/20 0.43
RXFP1 Q9HBX9 1/20 0.43
ALOX15 P16050 1/20 0.43
TSHR P16473 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
BAZ2B Q9UIF8 1/20 0.43

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
SCHEMBL5661197 0.89 ALDH1A1 (0.47) QDPRALDH1A1KCNH2HRH3PDE4B
SCHEMBL5661203 0.89 ALDH1A1 (0.47) QDPRALDH1A1KCNH2HRH3PDE4B
SCHEMBL2634572 0.84 PDK4 (0.53) ALDH1A1MAPT
SCHEMBL30112463 0.84 PDK4 (0.53) ALDH1A1MAPT
SCHEMBL31398127 0.82 SLC6A4 (0.55) QDPRSLC6A4KMT2ANPC1RAB9A
SCHEMBL2662766 0.82 SLC6A4 (0.55) QDPRSLC6A4KMT2ANPC1RAB9A
SCHEMBL11543936 0.79 QDPR (0.66) QDPRALDH1A1KCNH2HRH3KMT2A
SCHEMBL14617530 0.79 KMT2A (0.40) ALDH1A1SLC6A4KMT2ANPC1RAB9A
SCHEMBL2660796 0.79 MAPT (0.48) ALDH1A1KMT2ANPC1RAB9AMEN1
SCHEMBL28911427 0.78 QDPR (0.55) QDPRALDH1A1KCNH2HRH3KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1194410-B1 BENZIMIDAZOLE DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS COMPRISING THESE COMPOUNDS NEUROSEARCH AS (DK) 2006-01-18 EP disclosed
US-6936613-B2 Benzimidazole derivatives and pharmaceutical compositions comprising these compounds NEUROSEARCH A/S (DK) 2005-08-30 US disclosed
US-20040097570-A1 Novel benzimidazole derivatives and pharmaceutical compositions comprising these compounds NEUROSEARCH A/S 2004-05-20 US disclosed
US-20040097570-A1 Novel benzimidazole derivatives and pharmaceutical compositions comprising these compounds NEUROSEARCH A/S 2004-05-20 US disclosed
US-6649609-B2 For inducing and maintaining anesthesia, sedation and muscle relaxation, as well as for combating febrile convulsions in children NEUROSEARCH A/S (DK) 2003-11-18 US disclosed
US-20030055055-A1 Novel benzimidazole derivatives and pharmaceutical compositions comprising these compounds ANIONA APS (DK) 2003-03-20 US disclosed
CN-1356987-A Novel benzimidazole derivatives and pharmaceutical compsns. comprising these compounds NEUROSEARCH AS (DK) 2002-07-03 CN disclosed
EP-1194410-A1 BENZIMIDAZOLE DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS COMPRISING THESE COMPOUNDS NEUROSEARCH A/S (DK) 2002-04-10 EP disclosed
WO-2000078728-A1 NOVEL BENZIMIDAZOLE DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS COMPRISING THESE COMPOUNDS NEUROSEARCH A/S (DK) 2000-12-28 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 (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-20040097570-A1 Novel benzimidazole derivatives and pharmaceutical compositions comprising these compounds GABRA1, GABRA2, GABRA4 QDPR 732/4885ALDH1A1 977/4885ITGB2 4078/4885
US-20030055055-A1 Novel benzimidazole derivatives and pharmaceutical compositions comprising these compounds GABRA1, GABRA2, GABRA4 QDPR 634/4885ALDH1A1 1345/4885ITGB2 4056/4885

“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.