SCHEMBL5402301

SCHEMBL5402301

COC(=O)C(C(=O)O)C(C[N+](=O)[O-])c1cccc2ccccc12

nearest known ligand 0.46

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.46
CYP2C19 P33261 1/20 0.46
LMNA P02545 1/20 0.44
MAPT P10636 2/20 0.40
KDM4E B2RXH2 1/20 0.40
HPGD P15428 1/20 0.40
NPSR1 Q6W5P4 1/20 0.39
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
MTNR1A P48039 1/20 0.38
MTNR1B P49286 1/20 0.38
CPA1 P15085 2/20 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
SCHEMBL5402293 1.00 ALDH1A1 (0.46) ALDH1A1CYP2C19LMNAMAPTKDM4E
SCHEMBL14338551 0.94 ALDH1A1 (0.51) ALDH1A1CYP2C19LMNAMAPTKDM4E
SCHEMBL5410414 0.84 ALDH1A1 (0.48) ALDH1A1CYP2C19LMNACPA1
SCHEMBL5410420 0.84 ALDH1A1 (0.48) ALDH1A1CYP2C19LMNACPA1
SCHEMBL27533979 0.84 ALDH1A1 (0.42) ALDH1A1CYP2C19KDM4EHPGDMEN1
SCHEMBL4308224 0.83 ALDH1A1 (0.42) ALDH1A1CYP2C19LMNAMAPTKDM4E
SCHEMBL5351226 0.83 ALDH1A1 (0.59) ALDH1A1CYP2C19LMNAMAPTNPSR1
SCHEMBL5351216 0.83 ALDH1A1 (0.59) ALDH1A1CYP2C19LMNAMAPTNPSR1
SCHEMBL5244693 0.83 ALDH1A1 (0.47) ALDH1A1CYP2C19LMNAMEN1KMT2A
SCHEMBL5244700 0.83 ALDH1A1 (0.47) ALDH1A1CYP2C19LMNAMEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7312335-B2 Asymmetric Michael and Aldol additions using bifunctional cinchona-alkaloid-based catalysts BRANDEIS UNIVERSITY (US) 2007-12-25 US disclosed
US-20060014956-A1 Asymmetric Michael and Aldol additions using bifunctional cinchona-alkaloid-based catalysts BRANDEIS UNIVERSITY 2006-01-19 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.