SCHEMBL571665

SCHEMBL571665

O=C(O)C1CCC(Nc2cc(OCCN3CCCCC3)ncc2[N+](=O)[O-])CC1

nearest known ligand 0.45

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 5/20 0.45
ALDH1A1 P00352 5/20 0.45
MEN1 O00255 3/20 0.45
KMT2A Q03164 3/20 0.45
HTT P42858 1/20 0.45
LMNA P02545 1/20 0.45
TDP1 Q9NUW8 1/20 0.42
MAPT P10636 1/20 0.41
MAPK1 P28482 1/20 0.41
HCAR3 P49019 3/20 0.41
POLB P06746 1/20 0.38
HRH3 Q9Y5N1 1/20 0.38
LTA4H P09960 2/20 0.37
PTGS1 P23219 1/20 0.37
PTGS2 P35354 1/20 0.37

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
SCHEMBL573478 0.92 KDM4E (0.42) KDM4EALDH1A1MEN1KMT2AHTT
SCHEMBL572642 0.92 KDM4E (0.42) KDM4EALDH1A1MEN1KMT2AHTT
SCHEMBL572765 0.91 KDM4E (0.43) KDM4EALDH1A1MEN1KMT2AHTT
SCHEMBL10270888 0.91 KDM4E (0.43) KDM4EALDH1A1MEN1KMT2AHTT
SCHEMBL572492 0.89 ALDH1A1 (0.45) KDM4EALDH1A1MEN1KMT2AHTT
SCHEMBL572584 0.88 KDM4E (0.42) KDM4EALDH1A1MEN1KMT2AHTT
SCHEMBL572585 0.88 KDM4E (0.42) KDM4EALDH1A1MEN1KMT2AHTT
SCHEMBL17516246 0.86 KDM4E (0.43) KDM4EALDH1A1MEN1KMT2AHTT
SCHEMBL571738 0.85 HRH3 (0.39) KDM4EPOLBHRH3LTA4H
SCHEMBL15192986 0.85 ALDH1A1 (0.40) KDM4EALDH1A1MEN1KMT2AHTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160046625-A1 BENZIMIDAZOLE AND AZABENZIMIDAZOLE COMPOUNDS THAT INHIBIT ANAPLASTIC LYMPHOMA KINASE AMGEN INC (US) 2016-02-18 US disclosed
US-9115127-B2 Benzimidazole and azabenzimidazole compounds that inhibit anaplastic lymphoma kinase AMGEN INC. (US) 2015-08-25 US disclosed
US-20130217668-A1 BENZIMIDAZOLE AND AZABENZIMIDAZOLE COMPOUNDS THAT INHIBIT ANAPLASTIC LYMPHOMA KINASE AMGEN INC. (US) 2013-08-22 US disclosed
EP-2611784-A1 BENZIMIDAZOLE AND AZABENZIMIDAZOLE COMPOUNDS THAT INHIBIT ANAPLASTIC LYMPHOMA KINASE Amgen, Inc (US) 2013-07-10 EP disclosed
WO-2012018668-A1 BENZIMIDAZOLE AND AZABENZIMIDAZOLE COMPOUNDS THAT INHIBIT ANAPLASTIC LYMPHOMA KINASE AMGEN INC. (US) 2012-02-09 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-20160046625-A1 BENZIMIDAZOLE AND AZABENZIMIDAZOLE COMPOUNDS THAT INHIBIT ANAPLASTIC LYMPHOMA KINASE BCL6, DCK, FLI1 KDM4E 340/4885ALDH1A1 607/4885MEN1 1707/4885
US-20130217668-A1 BENZIMIDAZOLE AND AZABENZIMIDAZOLE COMPOUNDS THAT INHIBIT ANAPLASTIC LYMPHOMA KINASE BCL6, DCK, FLI1 KDM4E 340/4885ALDH1A1 607/4885MEN1 1707/4885

“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.