SCHEMBL4120406

SCHEMBL4120406

COc1cccc([C@H](C[N+](=O)[O-])C(C(C)=O)C(C)=O)c1OC

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.45
CYP2C19 P33261 1/20 0.45
LMNA P02545 4/20 0.44
MAPT P10636 4/20 0.41
NPSR1 Q6W5P4 4/20 0.41
PRMT1 Q99873 1/20 0.40
CNR1 P21554 1/20 0.39
JAK2 O60674 1/20 0.38
NFE2L2 Q16236 2/20 0.37
NTSR1 P30989 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
HPGD P15428 3/20 0.36
SMN1; SMN2 Q16637 2/20 0.36
MEN1 O00255 2/20 0.36
KMT2A Q03164 2/20 0.36
NPC1 O15118 1/20 0.36
HTT P42858 2/20 0.35
POLB P06746 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35

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
SCHEMBL4126682 0.89 ALDH1A1 (0.49) ALDH1A1CYP2C19LMNAMAPTNPSR1
SCHEMBL22831440 0.79 NPSR1 (0.50) ALDH1A1CYP2C19LMNAMAPTNPSR1
SCHEMBL29434462 0.77 ALDH1A1 (0.64) ALDH1A1CYP2C19LMNAMAPTNPSR1
SCHEMBL18106486 0.77 ALDH1A1 (0.64) ALDH1A1CYP2C19LMNAMAPTNPSR1
SCHEMBL16785486 0.77 ALDH1A1 (0.64) ALDH1A1CYP2C19LMNAMAPTNPSR1
SCHEMBL4125825 0.77 ALDH1A1 (0.48) ALDH1A1CYP2C19LMNAHPGDSMN1; SMN2
SCHEMBL7434433 0.76 NPSR1 (0.40) ALDH1A1CYP2C19LMNAMAPTNPSR1
SCHEMBL29896531 0.75 ALDH1A1 (0.52) ALDH1A1CYP2C19LMNAMAPTNPSR1
SCHEMBL222290 0.75 NPSR1 (0.48) ALDH1A1CYP2C19LMNAMAPTNPSR1
SCHEMBL222291 0.75 NPSR1 (0.48) ALDH1A1CYP2C19LMNAMAPTNPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8084641-B2 Organocataslysts and methods of use in chemical synthesis STC.UNM (US) 2011-12-27 US disclosed
US-8084641-B2 Organocataslysts and methods of use in chemical synthesis STC.UNM (US) 2011-12-27 US disclosed
US-20090088588-A1 Organocatalysts and methods of use in chemical synthesis REGENTS OF THE UNIVERSITY OF NEW MEXICO 2009-04-02 US disclosed
US-20090088588-A1 Organocatalysts and methods of use in chemical synthesis REGENTS OF THE UNIVERSITY OF NEW MEXICO 2009-04-02 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-20090088588-A1 Organocatalysts and methods of use in chemical synthesis ICMT, PPOX, CYP4F3 ALDH1A1 1418/4885CYP2C19 157/4885LMNA 4649/4885

“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.