SCHEMBL7813592

SCHEMBL7813592

CC(C)C(=O)OCC(O)(CO)c1ccccc1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.48
MAPT P10636 3/20 0.48
POLB P06746 2/20 0.48
CHRM2 P08172 2/20 0.41
CHRM1 P11229 2/20 0.41
CHRM3 P20309 2/20 0.41
KCNN4 O15554 1/20 0.40
CYP2C19 P33261 3/20 0.38
CYP1A2 P05177 2/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2D6 P10635 2/20 0.38
ELANE P08246 1/20 0.37
MEN1 O00255 2/20 0.37
NPC1 O15118 2/20 0.37
KMT2A Q03164 2/20 0.37
SMN1; SMN2 Q16637 2/20 0.37
LMNA P02545 1/20 0.37
RAB9A P51151 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37

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
SCHEMBL7809619 0.92 ALDH1A1 (0.51) ALDH1A1MAPTPOLBCHRM2CHRM1
SCHEMBL7807003 0.83 MAPT (0.47) ALDH1A1MAPTPOLBCYP2C19CYP1A2
SCHEMBL29109650 0.78 GRIN2D (0.54) ALDH1A1MAPTPOLBCHRM2CHRM1
SCHEMBL8152673 0.77 SMN1; SMN2 (0.43) ALDH1A1MAPTPOLBCYP2C19CYP1A2
SCHEMBL7810039 0.77 ALDH1A1 (0.50) ALDH1A1MAPTPOLBMEN1NPC1
SCHEMBL7808248 0.77 MAPT (0.61) ALDH1A1MAPTPOLBCYP2C9MEN1
SCHEMBL6490060 0.75 CYP2C19 (0.45) ALDH1A1POLBCHRM3KCNN4CYP2C19
SCHEMBL7810773 0.75 GRIN2D (0.55) ALDH1A1MAPTPOLBCYP2C19CYP1A2
SCHEMBL7808224 0.75 ALDH1A1 (0.49) ALDH1A1MAPTPOLBKCNN4MEN1
SCHEMBL7808592 0.74 ALDH1A1 (0.58) ALDH1A1MAPTPOLBELANEMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1120397-A2 Process for preparing triazole derivative KANEGAFUCHI KAGAKU KOGYO KABUSHIKI KAISHA (JP) 2001-08-01 EP disclosed
EP-0704419-B1 PROCESS FOR PRODUCING AN OPTICALLY ACTIVE 2-ARYL-3-ACYLOXY-1,2-PROPANEDIOL KANEGAFUCHI CHEMICAL IND (JP) 2001-07-25 EP disclosed
US-6046354-A CHEMICAL INTERMEDIATES, E.G. 2-ARYL-1,3-DIACYLOXY-2-PROPANOL, FOR DRUGS AND FUNGICIDES,E.G. (R)-2-(2,4-DIFLUOROPHENYL)-3-(1H-1,2,4-TRIAZOLE-1-YL)-PROPANE-1,2-DIOL, KANEGAFUCHI KAGAKU KOGYO KABUSHIKI KAISHA (JP) 2000-04-04 US disclosed
US-5840553-A OPTICALLY ACTIVE 2-ARYL-3-ACYLOXY-1,2,-PROPANE DIOL USING A MICROORGANISM OR ENZYME DERIVED FROM PORCINE PANCREAS; VIA STEREOSPECIFIC HYDROLYSIS OF A 2-ARYL-1,3-DIACYLOXY-2-PROPANOL; SYNTHETIC CHEMICAL INTERMEDIATES, FUNGICIDES KANEGAFUCHI KAGAKU KOGYO KABUSHIKI KAISHA (JP) 1998-11-24 US disclosed
US-5654472-A OPTICALLY PURE 2-ARYL-3-ACYLOXY-1,2-PROPANEDIOL COMPOUNDS; CHEMICAL INTERMEDIATES KANEGAFUCHI KAGAKU KOGYO KABUSHIKI KAISHA (JP) 1997-08-05 US disclosed
EP-0704419-A1 PROCESS FOR PRODUCING TRIAZOLE DERIVATIVE KANEGAFUCHI KAGAKU KOGYO KABUSHIKI KAISHA (JP) 1996-04-03 EP disclosed