SCHEMBL838548

SCHEMBL838548

C1=CC[C](Oc2ccccc2)C=C1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LTA4H P09960 7/20 0.44
TSHR P16473 1/20 0.44
CA4 P22748 1/20 0.36
NR1H2 P55055 1/20 0.35
BAX Q07812 1/20 0.35
MAOA P21397 1/20 0.35
HTT P42858 3/20 0.34
ALDH1A1 P00352 2/20 0.34
HPGD P15428 2/20 0.34
ALOX12 P18054 1/20 0.34
MEN1 O00255 3/20 0.33
KMT2A Q03164 3/20 0.33
MAPT P10636 2/20 0.33
CYP1A2 P05177 1/20 0.33
CYP2C9 P11712 1/20 0.33
MAPK1 P28482 1/20 0.33
CYP2C19 P33261 1/20 0.33
ATM Q13315 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
KDM1A O60341 1/20 0.32

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
SCHEMBL8682830 0.79
SCHEMBL3487763 0.71 L3MBTL1 (0.43) TSHRMAOAMAPTCYP1A2MAPK1
SCHEMBL17414785 0.69 LTA4H (0.42) LTA4HTSHRCA4NR1H2BAX
SCHEMBL6161720 0.68 LTA4H (0.41) LTA4HTSHRNR1H2BAXMAOA
SCHEMBL18976617 0.68 LTA4H (0.41) LTA4HTSHRNR1H2BAXMAOA
Diphenylether SCHEMBL11481331 0.66 LTA4H (0.86) LTA4HTSHRCA4NR1H2BAX
Diphenylether SCHEMBL2461810 0.65 LTA4H (1.00) LTA4HTSHRCA4NR1H2BAX
Diphenylether SCHEMBL12286 0.65 LTA4H (1.00) LTA4HTSHRCA4NR1H2BAX
Diphenylether SCHEMBL9061108 0.65 LTA4H (1.00) LTA4HTSHRCA4NR1H2BAX
Diphenylether SCHEMBL4950525 0.65 LTA4H (1.00) LTA4HTSHRCA4NR1H2BAX

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6407100-B1 HORTICULTURE, AGRICULTURE, WOOD PRESERVATION BAYER AKTIENGESELLSCHAFT (DE) 2002-06-18 US claimed
CN-116063309-B Synthesis method of ibrutinib 北京京卫燕康药物研究所有限公司 2023-06-13 CN disclosed
CN-116063309-A Synthesis method of ibrutinib 北京京卫燕康药物研究所有限公司 2023-05-05 CN disclosed
US-8143052-B2 Process for preparing optically active (S or R)-α amino acid and (R or S)-α amino acid ester in one phase organic reaction medium UBE INDUSTRIES, LTD. (JP) 2012-03-27 US disclosed
US-7915019-B2 Processes for preparing optically active (S or R)-β-amino acid and optically active (R or S)-β-amino acid ester, and β-amino acid 2-alkoxyethyl ester and optically active (S or R)-β amino acid 2-alkoxyethyl ester UBE INDUSTRIES, LTD. (JP) 2011-03-29 US disclosed
EP-1840218-B1 Process for production of optically active (S)- or (R)-beta-amino acids and optically active (R)- or (S)-beta -amino acid esters, and optically active (S)- or (R)-2-alkoxyethyl esters of beta-amino acids. UBE INDUSTRIES (JP) 2011-02-23 EP disclosed
US-20090117626-A1 Process for preparing carboxylic acid using surfactant-modified enzyme UBE INDUSTRIES, LTD. (JP) 2009-05-07 US disclosed
US-20090042260-A1 PROCESS FOR PREPARING OPTICALLY ACTIVE (S OR R)-ALPHA-AMINO ACID AND OPTICALLY ACTIVE (R OR S)-ALPHA-AMINO ACID ESTER UBE INDUSTRIES, LTD. (JP) 2009-02-12 US disclosed
EP-1942193-A1 PROCESS FOR PRODUCTION OF OPTICALLY ACTIVE (S OR R)-a-AMINO ACID OR OPTICALLY ACTIVE (S OR R)-a -AMINO ACID ESTER Ube Industries, Ltd. (JP) 2008-07-09 EP disclosed
US-20080038785-A1 Processes For Preparing Optically Active (S Or R-)-Beta-Amino Acid And Optically Active (R Or S)-Beta-Amino Acid Ester, And Beta-Amino Acid 2-Alkoxyethyl Ester And Optically Active (S Or R)-Beta Amino Acid 2-Alkoxyethyl Ester UBE INDUSTRIES, LTD. (JP) 2008-02-14 US disclosed
EP-1887086-A1 PROCESS FOR PRODUCTION OF CARBOXYLIC ACID USING SURFACTANT-MODIFYING ENZYME Ube Industries, Ltd. (JP) 2008-02-13 EP disclosed
EP-1840218-A1 PROCESS FOR PRODUCTION OF OPTICALLY ACTIVE (S)- OR (R)- BETA-AMINO ACIDS AND OPTICALLY ACTIVE (R)- OR (S)-BETA -AMINO ACID ESTERS, 2-ALKOXYETHYL ESTERS OF -AMINO ACIDS, AND OPTICALLY ACITVE (S)- OR (R)-2-ALKOXYETHYL ESTERS OF -AMINO ACIDS Ube Industries, Ltd. (JP) 2007-10-03 EP disclosed
US-20060178433-A1 3-Amino-3-arylpropionic acid n-alkyl esters, process for production thereof, and process for production of optically active 3-amino-3-arylpropionic acids and esters of the antipodes thereto UBE INDUSTRIES, LTD. (JP) 2006-08-10 US disclosed
EP-1621529-A1 3-AMINO-3-ARYLPROPIONIC ACID n-ALKYL ESTERS, PROCESS FOR PRODUCTION THEREOF, AND PROCESS FOR PRODUCTION OF OPTICALLY ACTIVE 3-AMINO-3-ARYLPROPIONIC ACIDS AND ESTERS OF THE ANTIPODES THERETO Ube Industries, Ltd. (JP) 2006-02-01 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 (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-20060178433-A1 3-Amino-3-arylpropionic acid n-alkyl esters, process for production thereof, and process for production of optically active 3-amino-3-arylpropionic acids and esters of the antipodes thereto ALAD, ARSA, ALDH7A1 LTA4H 1329/4885TSHR 800/4885CA4 1900/4885

“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.