SCHEMBL198312

SCHEMBL198312

O=C(O)[C@@](O)(c1ccccc1)C1CCCCC1

nearest known ligand 0.96

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KEAP1 Q14145 1/20 0.96
NFE2L2 Q16236 1/20 0.96
CHRM3 P20309 11/20 0.57
CHRM2 P08172 9/20 0.57
CHRM1 P11229 8/20 0.57
POLB P06746 1/20 0.55
ALDH1A1 P00352 2/20 0.54
KCNH2 Q12809 2/20 0.52
SLC6A3 Q01959 1/20 0.52
CHRM4 P08173 1/20 0.51
CHRM5 P08912 1/20 0.51
HRH1 P35367 1/20 0.51
HTR2B P41595 1/20 0.51
CYP1A2 P05177 1/20 0.51
HTT P42858 1/20 0.51

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
SCHEMBL1235433 1.00 KEAP1 (0.96) KEAP1NFE2L2CHRM3CHRM2CHRM1
SCHEMBL2764243 1.00 KEAP1 (0.96) KEAP1NFE2L2CHRM3CHRM2CHRM1
SCHEMBL3909615 1.00 KEAP1 (0.96) KEAP1NFE2L2CHRM3CHRM2CHRM1
SCHEMBL198082 1.00 KEAP1 (0.96) KEAP1NFE2L2CHRM3CHRM2CHRM1
SCHEMBL29903954 1.00 KEAP1 (0.96) KEAP1NFE2L2CHRM3CHRM2CHRM1
Hydrochloric Acid SCHEMBL6004238 0.98 KEAP1 (0.93) KEAP1NFE2L2CHRM3CHRM2CHRM1
Hydrochloric Acid SCHEMBL8197629 0.98 KEAP1 (0.93) KEAP1NFE2L2CHRM3CHRM2CHRM1
Hydrochloric Acid SCHEMBL8204903 0.98 KEAP1 (0.93) KEAP1NFE2L2CHRM3CHRM2CHRM1
Water SCHEMBL8898031 0.98 KEAP1 (0.93) KEAP1NFE2L2CHRM3CHRM2CHRM1
SCHEMBL415801 0.98 KEAP1 (1.00) KEAP1NFE2L2CHRM3CHRM2CHRM1

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 171 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130316409-A1 Nitrilases, Nucleic Acids Encoding Them and Methods for Making and Using Them VERENIUM CORPORATION (US) 2013-11-28 US claimed
EP-1242589-B1 METHODS FOR PRODUCING ENANTIOMERICALLY PURE ALPHA-SUBSTITUTED CARBOXYLIC ACIDS VERENIUM CORP (US) 2013-11-13 EP claimed
US-8501451-B2 Nitrilases and methods for making and using them VERENIUM CORPORATION (US) 2013-08-06 US claimed
US-20120009637-A1 Nitrilases, Nucleic Acids Encoding Them and Methods For Making and Using Them VERENIUM CORPORATION (US) 2012-01-12 US claimed
US-20120009633-A1 NITRILASES AND METHODS FOR MAKING AND USING THEM VERENIUM CORPORATION (US) 2012-01-12 US claimed
US-8088613-B2 Nitrilases, nucleic acids encoding them and methods for making and using them VERENIUM CORPORATION (US) 2012-01-03 US claimed
US-8034595-B2 Nitrilases and methods for making and using them VERENIUM CORPORATION (US) 2011-10-11 US claimed
EP-1880718-B1 Pharmaceutical preparation for oral administration with controlled drug release in the small intestine colon and process of prepartion thereof PFLEGER R CHEM FAB (DE) 2011-09-21 EP claimed
US-20090285891-A1 Pharmaceutical preparation for oral administration with controlled active ingredient release in the small intestine and method for its production DR. R. PFLEGER CHEMISCHE FABRIK GMBH (DE) 2009-11-19 US claimed
US-20090162906-A1 Biocatalysts; mutant and/or chemically modified enzymes; stereoselectively hydrolyze an amino nitrile or cyanohydrin intermediate to produce the corresponding carboxylic acid; e.g. phenylglycinonitrile from benzaldehyde, potassium cyanide and ammonium chloride VERENIUM CORPORATION (US) 2009-06-25 US claimed
US-7300775-B2 Methods for producing α-substituted carboxylic acids using nitrilases and strecker reagents VERENIUM CORPORATION (US) 2007-11-27 US claimed
US-6825378-B2 TREATING CYCLOHEXYLPHENYL KETONE WITH YLIDE IN ANHYDROUS SOLVENT TO OBTAIN A-CYCLOHEXYLSTYRENE; DIHYDROXYLATION, OXIDATION COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) 2004-11-30 US claimed
US-20040192962-A1 Process for the synthesis of enantiomerically pure cyclohexylphenyl glycolic acid COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) 2004-09-30 US claimed
EP-1242589-A2 METHODS FOR PRODUCING ENANTIOMERICALLY PURE ALPHA-SUBSTITUTED CARBOXYLIC ACIDS DIVERSA CORPORATION (US) 2002-09-25 EP claimed
US-20020012974-A1 Genetic engineered nucleic acid promoter VERENIUM CORPORATION 2002-01-31 US claimed
WO-2001048175-A2 METHODS FOR PRODUCING ENANTIOMERICALLY PURE α-SUBSTITUTED CARBOXYLIC ACIDS DIVERSA CORPORATION (US) 2001-07-05 WO claimed
US-10857517-B2 Porous chiral materials and uses thereof NANKAI UNIVERSITY (CN) 2020-12-08 US disclosed
US-9828594-B2 Nitrilases, nucleic acids encoding them and methods for making and using them BASF ENZYMES LLC (US) 2017-11-28 US disclosed
US-5036107-A Treatment of neurogenic bladder disorders MARION MERRELL DOW INC. (US) 1991-07-30 US disclosed
EP-0383256-A2 A novel substituted-acetamide compound and a process for the preparation thereof FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 1990-08-22 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 (6 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-20120009633-A1 NITRILASES AND METHODS FOR MAKING AND USING THEM ASNS, DNPEP, ASPH KEAP1 799/4885NFE2L2 2064/4885CHRM3 2205/4885
US-20090162906-A1 Biocatalysts; mutant and/or chemically modified enzymes; stereoselectively hydrolyze an amino nitrile or cyanohydrin intermediate to produce the corresponding carboxylic acid; e.g. phenylglycinonitrile from benzaldehyde, potassium cyanide and ammonium chloride PAH, ASPH, CPN1 KEAP1 602/4885NFE2L2 2284/4885CHRM3 3405/4885
US-20020012974-A1 Genetic engineered nucleic acid promoter RNGTT, ASPH, ALKBH3 KEAP1 1528/4885NFE2L2 1429/4885CHRM3 4455/4885
US-20120009637-A1 Nitrilases, Nucleic Acids Encoding Them and Methods For Making and Using Them RNGTT, NSUN2, NSUN3 KEAP1 2794/4885NFE2L2 2241/4885CHRM3 4489/4885
US-10857517-B2 Porous chiral materials and uses thereof ANXA7, XDH, OPRM1 KEAP1 3938/4885NFE2L2 4289/4885CHRM3 931/4885
US-20040192962-A1 Process for the synthesis of enantiomerically pure cyclohexylphenyl glycolic acid GRHPR, PGD, HPD KEAP1 1548/4885NFE2L2 2624/4885CHRM3 3832/4885

“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.