SCHEMBL573517

SCHEMBL573517

CC(C)NC(=O)[C@H]1CC[C@@H](Nc2cc(S(C)(=O)=O)ccc2[N+](=O)[O-])CC1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 5/20 0.46
MAPK1 P28482 1/20 0.46
ALDH1A1 P00352 3/20 0.45
GAA P10253 2/20 0.43
HCAR3 P49019 3/20 0.43
GLA P06280 1/20 0.42
ALDH3A1 P30838 3/20 0.41
HTT P42858 2/20 0.41
CYP1A2 P05177 1/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2C19 P33261 1/20 0.41
DCTPP1 Q9H773 1/20 0.41
WNK1 Q9H4A3 2/20 0.40
MEN1 O00255 3/20 0.40
KMT2A Q03164 3/20 0.40
LMNA P02545 2/20 0.40
GPR55 Q9Y2T6 1/20 0.40
POLB P06746 1/20 0.39
THRB P10828 1/20 0.39
PPARG P37231 1/20 0.39

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
SCHEMBL573518 1.00 MAPT (0.46) MAPTMAPK1ALDH1A1GAAHCAR3
SCHEMBL15199183 0.86 MAPT (0.48) MAPTMAPK1ALDH1A1GAAHCAR3
SCHEMBL20337694 0.85 MAPT (0.56) MAPTMAPK1ALDH1A1GAAHCAR3
SCHEMBL572549 0.85 ALDH1A1 (0.48) MAPTMAPK1ALDH1A1GAAHCAR3
SCHEMBL572285 0.85 MAPT (0.47) MAPTMAPK1ALDH1A1GAAHCAR3
SCHEMBL572484 0.85 ALDH1A1 (0.48) MAPTMAPK1ALDH1A1GAAHCAR3
SCHEMBL572286 0.85 MAPT (0.47) MAPTMAPK1ALDH1A1GAAHCAR3
SCHEMBL573138 0.84 AOC2 (0.39) ALDH1A1GAAKMT2ATHRBL3MBTL1
SCHEMBL573137 0.84 AOC2 (0.39) ALDH1A1GAAKMT2ATHRBL3MBTL1
SCHEMBL572616 0.83 MAPT (0.46) MAPTMAPK1ALDH1A1GAAHCAR3

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
US-20160046625-A1 BENZIMIDAZOLE AND AZABENZIMIDAZOLE COMPOUNDS THAT INHIBIT ANAPLASTIC LYMPHOMA KINASE AMGEN INC (US) 2016-02-18 US disclosed
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-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
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
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 MAPT 3852/4885MAPK1 156/4885ALDH1A1 607/4885
US-20130217668-A1 BENZIMIDAZOLE AND AZABENZIMIDAZOLE COMPOUNDS THAT INHIBIT ANAPLASTIC LYMPHOMA KINASE BCL6, DCK, FLI1 MAPT 3852/4885MAPK1 156/4885ALDH1A1 607/4885

“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.