SCHEMBL5243446

SCHEMBL5243446

COC(=O)C(C(=O)O)C(C[N+](=O)[O-])c1ccccc1

nearest known ligand 0.59

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.59
CYP2C19 P33261 1/20 0.59
LMNA P02545 1/20 0.56
KMT2A Q03164 2/20 0.46
CYP3A4 P08684 1/20 0.46
CPA1 P15085 3/20 0.43

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
SCHEMBL13203308 0.94 ALDH1A1 (0.65) ALDH1A1CYP2C19LMNAKMT2ACYP3A4
SCHEMBL29434423 0.94 ALDH1A1 (0.65) ALDH1A1CYP2C19LMNAKMT2ACYP3A4
SCHEMBL16785484 0.94 ALDH1A1 (0.65) ALDH1A1CYP2C19LMNAKMT2ACYP3A4
SCHEMBL18515737 0.94 ALDH1A1 (0.65) ALDH1A1CYP2C19LMNAKMT2ACYP3A4
SCHEMBL4865330 0.90 ALDH1A1 (0.57) ALDH1A1CYP2C19LMNAKMT2ACYP3A4
SCHEMBL5398966 0.89 ALDH1A1 (0.60) ALDH1A1CYP2C19LMNAKMT2ACYP3A4
SCHEMBL4908931 0.89 ALDH1A1 (0.56) ALDH1A1CYP2C19LMNAKMT2ACYP3A4
SCHEMBL5399073 0.89 ALDH1A1 (0.60) ALDH1A1CYP2C19LMNAKMT2ACYP3A4
SCHEMBL5401473 0.88 ALDH1A1 (0.62) ALDH1A1CYP2C19LMNAKMT2ACYP3A4
SCHEMBL5244764 0.88 ALDH1A1 (0.58) ALDH1A1CYP2C19LMNAKMT2A

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-3947492-A Process for producing β-phenyl-γ-amino butyric acid hydrochloride PEREKALIN VSEVOLOD VASILIEVICH 1976-03-30 US claimed
US-7312335-B2 Asymmetric Michael and Aldol additions using bifunctional cinchona-alkaloid-based catalysts BRANDEIS UNIVERSITY (US) 2007-12-25 US disclosed
EP-1758899-A1 ASYMMETRIC MICHAEL AND ALDOL ADDITION USING BIFUNCTIONAL CINCHONA-ALKALOID-BASED CATALYSTS Brandeis University (US) 2007-03-07 EP disclosed
US-20060014956-A1 Asymmetric Michael and Aldol additions using bifunctional cinchona-alkaloid-based catalysts BRANDEIS UNIVERSITY 2006-01-19 US disclosed
WO-2005121137-A1 ASYMMETRIC MICHAEL AND ALDOL ADDITION USING BIFUNCTIONAL CINCHONA-ALKALOID-BASED CATALYSTS BRANDEIS UNIVERSITY (US) 2005-12-22 WO disclosed
US-3947492-A Process for producing β-phenyl-γ-amino butyric acid hydrochloride PEREKALIN VSEVOLOD VASILIEVICH 1976-03-30 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 (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-20060014956-A1 Asymmetric Michael and Aldol additions using bifunctional cinchona-alkaloid-based catalysts ALDH3A1, NQO1, DERA ALDH1A1 13/4885CYP2C19 631/4885LMNA 267/4885

“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.