Sugi Predict

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SCHEMBL4128995

SCHEMBL4128995

Cc1c([S+]([O-])c2ccc([N+](=O)[O-])cc2)cc(C(C)C)c(O)c1C(=O)O

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ THRA P10827 2/20 0.38
▸ THRB P10828 2/20 0.38
▸ G6PD P11413 1/20 0.37
▸ TDP1 Q9NUW8 3/20 0.35
▸ ALDH1A1 P00352 4/20 0.35
▸ PKM P14618 2/20 0.35
▸ MEN1 O00255 2/20 0.35
▸ KMT2A Q03164 2/20 0.35
▸ POLB P06746 1/20 0.35
▸ NPY1R P25929 1/20 0.35
▸ NPY2R P49146 1/20 0.35
▸ SMN1; SMN2 Q16637 1/20 0.35
▸ CA1 P00915 1/20 0.34
▸ CA2 P00918 1/20 0.34
▸ HTT P42858 2/20 0.34
▸ MAPT P10636 3/20 0.34
▸ NPSR1 Q6W5P4 1/20 0.33
▸ MYOC Q99972 1/20 0.33
▸ SRD5A2 P31213 1/20 0.33
▸ AR P10275 1/20 0.33

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
SCHEMBL4123794 0.83 MEN1 (0.46) TDP1ALDH1A1PKMMEN1KMT2A
SCHEMBL4132975 0.76 KMT2A (0.44) THRATHRBG6PDALDH1A1MEN1
SCHEMBL4122107 0.76 PTGES (0.42) THRATHRBG6PDTDP1ALDH1A1
SCHEMBL5067931 0.73 MCL1 (0.55) TDP1ALDH1A1MEN1KMT2APOLB
SCHEMBL4128042 0.69 MEN1 (0.43) TDP1ALDH1A1PKMMEN1KMT2A
SCHEMBL4127121 0.69 ALDH1A1 (0.45) TDP1ALDH1A1MEN1KMT2ASMN1; SMN2
SCHEMBL4128218 0.68 KMT2A (0.42) ALDH1A1PKMMEN1KMT2APOLB
SCHEMBL2416788 0.66 GABRA1 (0.62) TDP1ALDH1A1MEN1KMT2APOLB
SCHEMBL11859969 0.66 TDP1 (0.75) TDP1ALDH1A1MEN1KMT2APOLB
SCHEMBL6978784 0.65 MEN1 (0.55) TDP1ALDH1A1MEN1KMT2ASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090192190-A1 Benzoic Acid Derivatives that are Modulators or Agonists of GlyR ASTRAZENECA AB (SE) 2009-07-30 — — US claimed
CN-101218201-A Benzoic acid derivatives as GlyR modulators or agonists ASTRAZENECA AB (SE) 2008-07-09 — — CN claimed
US-20090192190-A1 Benzoic Acid Derivatives that are Modulators or Agonists of GlyR ASTRAZENECA AB (SE) 2009-07-30 — — US disclosed
CN-101218201-A Benzoic acid derivatives as GlyR modulators or agonists ASTRAZENECA AB (SE) 2008-07-09 — — CN disclosed
EP-1890993-A2 BENZOIC ACID DERIVATIVES THAT ARE MODULATORS OR ANTAGONISTS OF GLYR AstraZeneca AB (SE) 2008-02-27 — — EP disclosed
WO-2006121390-A2 BENZOIC ACID DERIVATIVES THAT ARE MODULATORS OR AGONISTS OF GLYR ASTRAZENECA AB (SE) 2006-11-16 — — 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 (1 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-20090192190-A1 Benzoic Acid Derivatives that are Modulators or Agonists of GlyR GLRA1, GLRB, GPBAR1 THRA 312/4885THRB 330/4885G6PD 3088/4885

“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.