SCHEMBL4824347

SCHEMBL4824347

C[C@@H](C(=O)O)c1ccccc1Br

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 1/20 0.49
PTGS2 P35354 9/20 0.47
CXCL8 P10145 2/20 0.46
MMP2 P08253 2/20 0.46
MMP9 P14780 2/20 0.46
MMP8 P22894 2/20 0.46
MMP12 P39900 2/20 0.46
MMP13 P45452 2/20 0.46
MMP14 P50281 2/20 0.46
MMP16 P51512 2/20 0.46
MMP1 P03956 1/20 0.46
PTGS1 P23219 7/20 0.45
CYP2C9 P11712 1/20 0.42
CYP2C19 P33261 1/20 0.42
MAPT P10636 2/20 0.41
CXCR1 P25024 2/20 0.41
CXCR2 P25025 2/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
ALDH1A1 P00352 2/20 0.41
RECQL P46063 1/20 0.41

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
SCHEMBL214223 1.00 HTT (0.49) HTTPTGS2CXCL8MMP2MMP9
SCHEMBL4825414 1.00 HTT (0.49) HTTPTGS2CXCL8MMP2MMP9
SCHEMBL15695565 0.88 HTT (0.49) HTTPTGS2CXCL8MMP2MMP9
SCHEMBL29144510 0.88 HTT (0.49) HTTPTGS2CXCL8MMP2MMP9
SCHEMBL27600698 0.85 HTT (0.50) HTTPTGS2CYP2C9CYP2C19ALDH1A1
SCHEMBL2204495 0.84 PTGS2 (0.56) PTGS2CXCL8MMP2MMP9MMP8
SCHEMBL8945731 0.84 CXCL8 (0.44) HTTPTGS2CXCL8MMP2MMP9
SCHEMBL286787 0.82 CXCL8 (0.43) HTTPTGS2CXCL8MMP2MMP9
SCHEMBL7595932 0.82 PGR (0.47) HTTPTGS2PTGS1CYP2C9CYP2C19
SCHEMBL9780871 0.82 HTT (0.51) HTTPTGS2CXCL8CYP2C9CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20030120102-A1 Method for the preparation of (s) -2-acetylthio-3-phenylpropionic acid DSM IP ASSETS B.V. (NL) 2003-06-26 US claimed
EP-1272466-A1 METHOD FOR THE PREPARATION OF (S)-2-ACETYLTHIO-3-PHENYLPROPIONIC ACID DSM N.V. (NL) 2003-01-08 EP claimed
WO-2001058865-A1 METHOD FOR THE PREPARATION OF (S)-2-ACETYLTHIO-3-PHENYLPROPIONIC ACID DSM N.V. (NL) 2001-08-16 WO claimed
US-20140135520-A1 METHOD FOR MANUFACTURING OPTICALLY ACTIVE CARBOXYLIC ACID ESTER Tokyo University of Science Educational Foundation Administration Organization (JP) 2014-05-15 US disclosed
EP-2719679-A1 METHOD FOR MANUFACTURING OPTICALLY ACTIVE CARBOXYLIC ACID ESTER Tokyo University Of Science Educational Foundation Administrative Organization (JP) 2014-04-16 EP disclosed
US-7388098-B2 Dynamic resolution of isomers and resolved isomers BRISTOL-MYERS SQUIBB COMPANY (US) 2008-06-17 US disclosed
EP-1324975-B1 DYNAMIC RESOLUTION OF ISOMERS AND RESOLVED ISOMERS BRISTOL MYERS SQUIBB CO (US) 2005-11-16 EP disclosed
EP-1324975-A2 DYNAMIC RESOLUTION OF ISOMERS AND RESOLVED ISOMERS Bristol-Myers Squibb Company (US) 2003-07-09 EP disclosed
US-20020111512-A1 Dynamic resolution of isomers and resolved isomers BRISTOL-MYERS SQUIBB COMPANY 2002-08-15 US disclosed
WO-2002028809-A2 DYNAMIC RESOLUTION OF ISOMERS AND RESOLVED ISOMERS BRISTOL-MYERS SQUIBB COMPANY (US) 2002-04-11 WO 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-20020111512-A1 Dynamic resolution of isomers and resolved isomers DHCR24, LPAR1, SLC7A1 HTT 1433/4885PTGS2 4335/4885CXCL8 1661/4885
US-20140135520-A1 METHOD FOR MANUFACTURING OPTICALLY ACTIVE CARBOXYLIC ACID ESTER ALDH1A2, ADH1C, ADH1A HTT 4247/4885PTGS2 2021/4885CXCL8 4618/4885

“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.