SCHEMBL583543

SCHEMBL583543

NCc1cccc([N+](=O)[O-])c1.O=C(NCc1cccc([N+](=O)[O-])c1)NC1CCCCC1

nearest known ligand 0.66

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
EPHX1 P07099 7/20 0.66
POLB P06746 2/20 0.62
RAB9A P51151 4/20 0.58
NPC1 O15118 3/20 0.58
HPGD P15428 2/20 0.57
L3MBTL1 Q9Y468 1/20 0.54
PTPN1 P18031 1/20 0.52
EPHX2 P34913 1/20 0.50
KDM4E B2RXH2 1/20 0.50
ALDH1A1 P00352 1/20 0.50
SMN1; SMN2 Q16637 2/20 0.49
MEN1 O00255 1/20 0.49
KMT2A Q03164 1/20 0.49
MAPT P10636 1/20 0.49
KCNH2 Q12809 1/20 0.48

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
SCHEMBL584550 0.94 EPHX1 (0.73) EPHX1POLBRAB9ANPC1HPGD
SCHEMBL12196182 0.80 EPHX1 (1.00) EPHX1POLBRAB9ANPC1HPGD
Hydrochloric Acid SCHEMBL4862364 0.78 PTPN1 (0.60) RAB9ANPC1PTPN1ALDH1A1MEN1
SCHEMBL584201 0.78 EPHX1 (0.71) EPHX1POLBRAB9ANPC1HPGD
Hydrochloric Acid SCHEMBL4856338 0.76 MEN1 (0.60) POLBRAB9ANPC1PTPN1ALDH1A1
SCHEMBL6436349 0.74 EPHX1 (1.00) EPHX1RAB9ANPC1HPGDL3MBTL1
SCHEMBL34468086 0.74 RAB9A (1.00) EPHX1POLBRAB9ANPC1L3MBTL1
SCHEMBL43922 0.74 TSHR (0.67) POLBRAB9ANPC1ALDH1A1MEN1
SCHEMBL30504205 0.74 TSHR (0.67) POLBRAB9ANPC1ALDH1A1MEN1
SCHEMBL12852553 0.73 EPHX1 (0.67) EPHX1POLBRAB9ANPC1HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2417120-A1 SUBSTITUTED PIPERIDINES AS CCR3 ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2012-02-15 EP disclosed
WO-2010115836-A1 SUBSTITUTED PIPERIDINES AS CCR3 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-10-14 WO disclosed