SCHEMBL4277587

SCHEMBL4277587

O=C(O)C[C@@H](NC(=O)c1ccco1)c1ccccc1

nearest known ligand 0.66

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.66
KMT2A Q03164 2/20 0.60
TSHR P16473 3/20 0.53
SMN1; SMN2 Q16637 3/20 0.53
CYP1A2 P05177 2/20 0.51
CYP3A4 P08684 2/20 0.51
CYP2D6 P10635 2/20 0.51
CYP2C9 P11712 2/20 0.51
CYP2C19 P33261 2/20 0.51
CTSL P07711 1/20 0.51
KDM4E B2RXH2 1/20 0.51
HSD17B10 Q99714 1/20 0.51
RAB9A P51151 2/20 0.50
NPC1 O15118 1/20 0.50
L3MBTL1 Q9Y468 1/20 0.50
CYP26A1 O43174 1/20 0.49
MIF P14174 1/20 0.49

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
SCHEMBL4277594 1.00 ALDH1A1 (0.66) ALDH1A1KMT2ATSHRSMN1; SMN2CYP1A2
SCHEMBL5030328 0.89 KMT2A (0.61) ALDH1A1KMT2ASMN1; SMN2CYP2C19KDM4E
SCHEMBL5030331 0.89 KMT2A (0.61) ALDH1A1KMT2ASMN1; SMN2CYP2C19KDM4E
SCHEMBL3519639 0.89 KMT2A (0.58) ALDH1A1KMT2ATSHRSMN1; SMN2CYP1A2
SCHEMBL9462037 0.87 ALDH1A1 (0.68) ALDH1A1KMT2ATSHRSMN1; SMN2CYP1A2
SCHEMBL9462039 0.87 ALDH1A1 (0.68) ALDH1A1KMT2ATSHRSMN1; SMN2CYP1A2
SCHEMBL13401725 0.86 KMT2A (0.67) ALDH1A1KMT2ASMN1; SMN2RAB9ANPC1
SCHEMBL1138825 0.83 ALDH1A1 (0.56) ALDH1A1KMT2ATSHRSMN1; SMN2CYP1A2
SCHEMBL1138644 0.83 ALDH1A1 (0.56) ALDH1A1KMT2ATSHRSMN1; SMN2CYP1A2
SCHEMBL1138678 0.81 ALDH1A1 (0.53) ALDH1A1KMT2ATSHRSMN1; SMN2CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090117626-A1 Process for preparing carboxylic acid using surfactant-modified enzyme UBE INDUSTRIES, LTD. (JP) 2009-05-07 US 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