SCHEMBL6159545

SCHEMBL6159545

O=C(CN1C(=O)CCC1=O)OCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.52

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.48
RAB9A P51151 2/20 0.47
ALDH1A1 P00352 4/20 0.47
MAPT P10636 2/20 0.47
ATM Q13315 1/20 0.47
HPGD P15428 1/20 0.47
GAA P10253 1/20 0.46
IDO1 P14902 1/20 0.45
MAPK1 P28482 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45

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
SCHEMBL10529122 0.84 HTR2A (0.46) TDP1RAB9AALDH1A1MAPTATM
SCHEMBL21760453 0.80 ALDH1A1 (0.54) TDP1RAB9AALDH1A1MAPK1L3MBTL1
SCHEMBL7169664 0.80 LMNA (0.52) RAB9AALDH1A1MAPTGAAIDO1
SCHEMBL11055291 0.79 ALDH1A1 (0.47) TDP1RAB9AALDH1A1MAPTATM
SCHEMBL2531926 0.78 HTR2A (0.49) TDP1RAB9AALDH1A1MAPTATM
SCHEMBL1555636 0.78 ALDH1A1 (0.59) RAB9AALDH1A1MAPTGAAIDO1
SCHEMBL9126753 0.76 KCNJ1 (0.58) TDP1RAB9AALDH1A1MAPTGAA
SCHEMBL5235557 0.76 IDO1 (0.56) RAB9AALDH1A1MAPTGAAIDO1
SCHEMBL7729899 0.76 ALDH1A1 (0.58) RAB9AALDH1A1MAPTGAAIDO1
SCHEMBL10748931 0.76 ALDH1A1 (0.48) TDP1RAB9AALDH1A1MAPTATM

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-6953789-B2 Thiol compounds, their production and use TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2005-10-11 US disclosed
US-20040157894-A1 Thiol compounds, their production and use TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2004-08-12 US disclosed
US-6699881-B2 MATRIX METALLOPROTEASE INHIBITORS TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2004-03-02 US disclosed
US-20030078253-A1 Thiol compounds, their production and use TAKEDA PHARMACEUTICAL COMPANY, LIMITED (JP) 2003-04-24 US disclosed
US-6420415-B1 Thiol compounds, their production and use TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2002-07-16 US 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-20030078253-A1 Thiol compounds, their production and use TST, QSOX1, SULT1E1 TDP1 3844/4885RAB9A 4194/4885ALDH1A1 905/4885
US-20040157894-A1 Thiol compounds, their production and use TST, SULT1E1, QSOX1 TDP1 3868/4885RAB9A 4261/4885ALDH1A1 877/4885

“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.