SCHEMBL9988481

SCHEMBL9988481

O=C(O)C[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABBR2 O75899 4/20 0.61
GABBR1 Q9UBS5 4/20 0.61
CYP2C9 P11712 3/20 0.61
LMNA P02545 2/20 0.61
CYP2D6 P10635 2/20 0.61
CYP2C19 P33261 2/20 0.61
MEN1 O00255 2/20 0.61
KMT2A Q03164 2/20 0.61
CYP3A4 P08684 1/20 0.61
ADORA3 P0DMS8 1/20 0.61
NFKB1 P19838 1/20 0.61
DRD3 P35462 1/20 0.61
BLM P54132 1/20 0.61
CYP1A2 P05177 1/20 0.61
THRB P10828 1/20 0.61
TSHR P16473 1/20 0.61
FNTA P49354 4/20 0.47
FNTB P49356 4/20 0.47
HSD17B10 Q99714 1/20 0.45
ALDH1A1 P00352 1/20 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
SCHEMBL27725190 1.00 GABBR2 (0.61) GABBR2GABBR1CYP2C9LMNACYP2D6
SCHEMBL21686411 1.00 GABBR2 (0.61) GABBR2GABBR1CYP2C9LMNACYP2D6
SCHEMBL27165024 0.86 GABBR2 (0.44) GABBR2GABBR1CYP2C9LMNACYP2D6
SCHEMBL27204614 0.86 GABBR2 (0.44) GABBR2GABBR1CYP2C9LMNACYP2D6
SCHEMBL29147714 0.85 GABBR2 (0.58) GABBR2GABBR1CYP2C9LMNACYP2D6
SCHEMBL22831452 0.85 GABBR2 (0.58) GABBR2GABBR1CYP2C9LMNACYP2D6
SCHEMBL15389394 0.84 ALDH1A1 (0.48) GABBR2GABBR1CYP2C9LMNACYP2D6
SCHEMBL21686319 0.84 SERPINH1 (0.43) GABBR2GABBR1CYP2C9LMNACYP2D6
SCHEMBL22831458 0.84 L3MBTL1 (0.49) GABBR2GABBR1CYP2C9LMNACYP2D6
SCHEMBL22831460 0.84 L3MBTL1 (0.49) GABBR2GABBR1CYP2C9LMNACYP2D6

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-8273917-B2 Method for preparing chiral baclofen SCI PHARMTECH, INC. (TW) 2012-09-25 US disclosed
US-8273917-B2 Method for preparing chiral baclofen SCI PHARMTECH, INC. (TW) 2012-09-25 US disclosed
US-20120029230-A1 METHOD FOR PREPARING CHIRAL BACLOFEN SCI PHARMTECH, INC. (TW) 2012-02-02 US disclosed
US-20120029230-A1 METHOD FOR PREPARING CHIRAL BACLOFEN SCI PHARMTECH, INC. (TW) 2012-02-02 US disclosed
CN-101333168-B Novel method for synthesizing chiral beta-aryl-gamma-aminobutyric acid compounds EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY (CN) 2012-02-01 CN disclosed
CN-101333168-A Novel method for synthesizing chiral beta-aryl-gamma-aminobutyric acid compounds UNIV EAST CHINA SCIENCE & TECH (CN) 2008-12-31 CN 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-20120029230-A1 METHOD FOR PREPARING CHIRAL BACLOFEN GABRE, GABRB2, GABRB3 GABBR2 5/4885GABBR1 7/4885CYP2C9 339/4885

“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.