Benzene

Benzene

SCHEMBL1201060

C#Cc1cccnc1C(=O)Nc1nc2c(C(=O)OC)cccc2[nH]1.c1ccccc1

nearest known ligand 0.49

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RIPK1 Q13546 2/20 0.49
PKN1 Q16512 1/20 0.47
PKN2 Q16513 1/20 0.47
MAOB P27338 2/20 0.46
ADORA2A P29274 2/20 0.46
ADORA2B P29275 1/20 0.43
ADORA1 P30542 1/20 0.43
ALDH1A1 P00352 3/20 0.43
KDM4E B2RXH2 1/20 0.43
RAB9A P51151 4/20 0.40
NPC1 O15118 2/20 0.40
PKM P14618 2/20 0.40
HSP90AA1 P07900 1/20 0.40
PAX8 Q06710 1/20 0.40
LMNA P02545 1/20 0.39
ROCK2 O75116 1/20 0.39
CRBN Q96SW2 1/20 0.38
PARP1 P09874 4/20 0.38
TDP1 Q9NUW8 1/20 0.37
SMN1; SMN2 Q16637 2/20 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
Benzene SCHEMBL1202650 0.90 MAOB (0.46) MAOBADORA2AADORA2BADORA1ALDH1A1
SCHEMBL4248463 0.87 DHODH (0.46) MAOBADORA2AADORA2BADORA1KDM4E
Cyclohexane SCHEMBL4235777 0.87 MAOB (0.44) RIPK1MAOBADORA2AADORA2BADORA1
Toluene SCHEMBL4243778 0.86 MAOB (0.44) MAOBADORA2AADORA2BADORA1ALDH1A1
Thiophene SCHEMBL4247759 0.85 MAOB (0.43) MAOBADORA2AADORA2BADORA1ALDH1A1
SCHEMBL4236068 0.85 MAOB (0.43) MAOBADORA2AADORA2BADORA1KDM4E
SCHEMBL4243764 0.83 MAOB (0.41) MAOBADORA2AADORA2BADORA1KDM4E
SCHEMBL4242349 0.81 MAOB (0.39) RIPK1MAOBADORA2AADORA2BADORA1
SCHEMBL4243669 0.77 KDM4E (0.41) RIPK1MAOBADORA2AADORA2BADORA1
SCHEMBL4236059 0.77 MAOB (0.44) MAOBADORA2AADORA2BADORA1KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8946259-B2 Benzazole derivatives, compositions, and methods of use as beta-secretase inhibitors HIGH POINT PHARMACEUTICALS, LLC (US) 2015-02-03 US disclosed
US-20140066477-A1 Benzazole Derivatives, Compositions, and Methods of Use as Beta-Secretase Inhibitors HIGH POINT PHARMACEUTICALS, LLC (US) 2014-03-06 US disclosed
US-8598353-B2 Benzazole derivatives, compositions, and methods of use as β-secretase inhibitors HIGH POINT PHARMACEUTICALS, LLC (US) 2013-12-03 US disclosed
EP-1863771-B1 BENZAZOLE DERIVATIVES, COMPOSITIONS, AND METHODS OF USE AS B-SECRETASE INHIBITORS HIGH POINT PHARMACEUTICALS LLC (US) 2012-11-07 EP disclosed
EP-2457901-A1 Benzazole derivatives, compositions, and methods of use as B-secretase inhibitors High Point Pharmaceuticals, LLC (US) 2012-05-30 EP disclosed
US-20110065713-A1 Benzazole Derivatives, Compositions, and Methods of Use as B-Secretase Inhibitors HIGH POINT PHARMACEUTICALS, LLC (US) 2011-03-17 US disclosed
US-7893267-B2 Benzazole derivatives, compositions, and methods of use as β-secretase inhibitors HIGH POINT PHARMACEUTICALS, LLC (US) 2011-02-22 US disclosed
US-20090326006-A1 Benzazole Derivatives, Compositions, and Methods of Use as Beta-Secretase Inhibitors VTVX HOLDINGS II LLC 2009-12-31 US disclosed
EP-1863771-A2 BENZAZOLE DERIVATIVES, COMPOSITIONS, AND METHODS OF USE AS B-SECRETASE INHIBITORS Transtech Pharma, Inc. (US) 2007-12-12 EP disclosed
US-20060223849-A1 Benzazole derivatives, compositions, and methods of use as beta-secretase inhibitors HIGH POINT PHARMACEUTICALS, LLC 2006-10-05 US disclosed
WO-2006099379-A2 BENZAZOLE DERIVATIVES, COMPOSITIONS, AND METHODS OF USE AS B-SECRETASE INHIBITORS TRANSTECH PHARMA, INC. (US) 2006-09-21 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 (4 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-20090326006-A1 Benzazole Derivatives, Compositions, and Methods of Use as Beta-Secretase Inhibitors BACE1, BACE2, APP RIPK1 3079/4885PKN1 2174/4885PKN2 1415/4885
US-20110065713-A1 Benzazole Derivatives, Compositions, and Methods of Use as B-Secretase Inhibitors BACE1, BACE2, APP RIPK1 2536/4885PKN1 2194/4885PKN2 1402/4885
US-20060223849-A1 Benzazole derivatives, compositions, and methods of use as beta-secretase inhibitors BACE1, BACE2, APP RIPK1 3079/4885PKN1 2174/4885PKN2 1415/4885
US-20140066477-A1 Benzazole Derivatives, Compositions, and Methods of Use as Beta-Secretase Inhibitors BACE1, BACE2, APP RIPK1 3079/4885PKN1 2174/4885PKN2 1415/4885

“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.