SCHEMBL578528

SCHEMBL578528

CCC(C)OC(=O)C(C(=O)O)C(C[N+](=O)[O-])c1ccccc1

nearest known ligand 0.44

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.44
CYP2C19 P33261 1/20 0.44
LMNA P02545 1/20 0.43
MAPT P10636 1/20 0.42
CPA1 P15085 3/20 0.39
PTGS1 P23219 2/20 0.38
PTGS2 P35354 2/20 0.38
CYP3A4 P08684 1/20 0.37
PDPK1 O15530 1/20 0.36
PPARA Q07869 1/20 0.36
POLB P06746 1/20 0.36

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
SCHEMBL2198547 0.89 ALDH1A1 (0.45) ALDH1A1CYP2C19LMNAMAPTCPA1
SCHEMBL4298905 0.84 CPA1 (0.46) ALDH1A1CYP2C19LMNACPA1CYP3A4
SCHEMBL4298901 0.84 CPA1 (0.46) ALDH1A1CYP2C19LMNACPA1CYP3A4
SCHEMBL5243446 0.83 ALDH1A1 (0.59) ALDH1A1CYP2C19LMNACPA1CYP3A4
SCHEMBL22831513 0.83 ALDH1A1 (0.49) ALDH1A1CYP2C19LMNACPA1PTGS1
SCHEMBL22831512 0.83 ALDH1A1 (0.49) ALDH1A1CYP2C19LMNACPA1PTGS1
SCHEMBL22831433 0.81 CPA1 (0.51) ALDH1A1CYP2C19LMNAMAPTCPA1
SCHEMBL9857595 0.80 MAPT (0.44) ALDH1A1LMNAMAPTPDPK1PPARA
SCHEMBL6228910 0.79 CPA1 (0.44) ALDH1A1CYP2C19LMNAMAPTCPA1
SCHEMBL6230273 0.79 CPA1 (0.44) ALDH1A1CYP2C19LMNAMAPTCPA1

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 566/4885CYP2C19 644/4885LMNA 3798/4885
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 2003/4885CYP2C19 291/4885LMNA 1976/4885

“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.