SCHEMBL2076013

SCHEMBL2076013

CC(C)(CO)C(O)C(=O)NCCCOC(=O)CCCc1ccccc1.O=C(CCCc1ccccc1)OCCNC(=O)c1cccnc1

nearest known ligand 0.54

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 2/20 0.54
MAPT P10636 2/20 0.50
KMT2A Q03164 5/20 0.48
MEN1 O00255 2/20 0.48
SMN1; SMN2 Q16637 2/20 0.48
RAB9A P51151 2/20 0.48
NPC1 O15118 1/20 0.48
CYP1A2 P05177 1/20 0.47
CYP3A4 P08684 1/20 0.47
LMNA P02545 3/20 0.46
ALDH1A1 P00352 2/20 0.46
VNN1 O95497 1/20 0.45
USP2 O75604 1/20 0.45
GAA P10253 1/20 0.42
POLB P06746 1/20 0.42

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
SCHEMBL62132 0.86 VNN1 (0.58) KMT2AVNN1POLB
SCHEMBL91172 0.86 VNN1 (0.58) KMT2AVNN1POLB
SCHEMBL62325 0.84 EPHX2 (0.72) EPHX2MAPTKMT2AMEN1SMN1; SMN2
SCHEMBL14548305 0.79 ADRB2 (0.51) KMT2ACYP3A4LMNAVNN1POLB
Niacin SCHEMBL810843 0.78 VNN1 (0.53) KMT2AMEN1SMN1; SMN2RAB9ANPC1
SCHEMBL15592358 0.74 KMT2A (0.58) EPHX2MAPTKMT2AMEN1SMN1; SMN2
SCHEMBL10875319 0.74 VNN1 (0.62) EPHX2KMT2AMEN1CYP3A4ALDH1A1
Niacin SCHEMBL812051 0.73 VNN1 (0.51) MAPTKMT2AMEN1RAB9AALDH1A1
SCHEMBL4182430 0.73 EPHX2 (1.00) EPHX2MAPTKMT2AMEN1SMN1; SMN2
SCHEMBL9011202 0.72 EPHX2 (0.67) EPHX2KMT2AMEN1SMN1; SMN2RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7906496-B2 Carboxylic acid derivatives DSM IP ASSETS B.V. (NL) 2011-03-15 US disclosed
EP-1926703-A1 NOVEL CARBOXYLIC ACID DERIVATIVES DSM IP Assets B.V. (NL) 2008-06-04 EP disclosed
WO-2007039059-A1 NOVEL CARBOXYLIC ACID DERIVATIVES DSM IP ASSETS B.V. (NL) 2007-04-12 WO disclosed