SCHEMBL578529

SCHEMBL578529

CCOC(=O)[C@@](CC)(C(=O)O)C(C[N+](=O)[O-])c1ccccc1

nearest known ligand 0.56

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.56
CYP3A4 P08684 1/20 0.56
PIN1 Q13526 1/20 0.39
FBP1 P09467 2/20 0.37
MMP8 P22894 2/20 0.37
CPA1 P15085 3/20 0.36
MDM4 O15151 1/20 0.36
LMNA P02545 1/20 0.36
MAPT P10636 1/20 0.36
MDM2 Q00987 1/20 0.36
CYP1A2 P05177 1/20 0.36
CYP2C19 P33261 1/20 0.36
NPC1 O15118 1/20 0.35
ADAM17 P78536 1/20 0.35
RECQL P46063 1/20 0.35
TSHR P16473 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
SCHEMBL14359432 0.84 ALDH1A1 (0.53) ALDH1A1CYP3A4PIN1FBP1MMP8
SCHEMBL5429900 0.84 ALDH1A1 (0.53) ALDH1A1CYP3A4PIN1FBP1MMP8
SCHEMBL5435120 0.84 ALDH1A1 (0.53) ALDH1A1CYP3A4PIN1FBP1MMP8
SCHEMBL14350851 0.83 ALDH1A1 (0.52) ALDH1A1CYP3A4PIN1FBP1MMP8
SCHEMBL14338569 0.82 ALDH1A1 (0.50) ALDH1A1CYP3A4PIN1FBP1MMP8
SCHEMBL14338578 0.81 ALDH1A1 (0.51) ALDH1A1CYP3A4PIN1FBP1MMP8
SCHEMBL14338567 0.80 ALDH1A1 (0.50) ALDH1A1CYP3A4PIN1FBP1MMP8
SCHEMBL7109215 0.79 NPC1 (0.52) ALDH1A1PIN1MMP8LMNAMAPT
SCHEMBL14350805 0.78 ALDH1A1 (0.51) ALDH1A1CYP3A4PIN1FBP1MMP8
SCHEMBL14350846 0.76 ALDH1A1 (0.52) ALDH1A1CYP3A4PIN1FBP1MMP8

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-20120095227-A1 COMPOUND HAVING HETERO RING SKELETON, AND PROCESS FOR PRODUCING OPTICALLY ACTIVE COMPOUND USING THE AFOREMENTIONED COMPOUND AS ASYMMETRIC CATALYST SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2012-04-19 US disclosed
EP-2418204-A1 COMPOUND HAVING HETERO RING SKELETON, AND PROCESS FOR PRODUCING OPTICALLY ACTIVE COMPOUND USING THE AFOREMENTIONED COMPOUND AS ASYMMETRIC CATALYST Kyoto University (JP) 2012-02-15 EP disclosed
US-20110087049-A1 METHOD OF PRODUCING PURIFIED OPTICALLY ACITVE 4-AMINO-3-(SUBSTITUTED PHENYL)BUTANOIC ACID COMPOUND SUMITOMO CHEMICAL COMPANY, LIMITED 2011-04-14 US disclosed
EP-2298730-A1 METHOD OF PRODUCING PURIFIED OPTICALLY ACTIVE 4-AMINO-3-(SUBSTITUTED PHENYL)BUTANOIC ACID COMPOUND Sumitomo Chemical Company, Limited (JP) 2011-03-23 EP disclosed
EP-1512678-A1 Process for preparing optically active nitro compounds and cyano compounds Kanto Kagaku Kabushiki Kaisha (JP) 2005-03-09 EP 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-20110087049-A1 METHOD OF PRODUCING PURIFIED OPTICALLY ACITVE 4-AMINO-3-(SUBSTITUTED PHENYL)BUTANOIC ACID COMPOUND ALAD, OR10J3, ACMSD ALDH1A1 566/4885CYP3A4 413/4885PIN1 2560/4885
US-20120095227-A1 COMPOUND HAVING HETERO RING SKELETON, AND PROCESS FOR PRODUCING OPTICALLY ACTIVE COMPOUND USING THE AFOREMENTIONED COMPOUND AS ASYMMETRIC CATALYST CCNL2, ASH2L, AHR ALDH1A1 2003/4885CYP3A4 231/4885PIN1 1233/4885

“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.