SCHEMBL7566652

SCHEMBL7566652

O=[N+]([O-])c1cccc(OCCOC2CCCCO2)c1Cl

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 4/20 0.44
RAB9A P51151 4/20 0.44
RECQL P46063 2/20 0.44
KMT2A Q03164 3/20 0.40
MEN1 O00255 2/20 0.40
KDM4C Q9H3R0 1/20 0.39
CYP2D6 P10635 2/20 0.38
CYP2C19 P33261 2/20 0.38
CYP1A2 P05177 1/20 0.38
MAPT P10636 1/20 0.37
MAPK1 P28482 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
ALDH1A1 P00352 3/20 0.37
SMN1; SMN2 Q16637 3/20 0.37
LMNA P02545 2/20 0.37
HPGD P15428 1/20 0.36
KDM4E B2RXH2 3/20 0.36
TDP1 Q9NUW8 1/20 0.34

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
SCHEMBL19175107 0.82 KMT2A (0.51) NPC1RAB9ARECQLKMT2AMEN1
SCHEMBL7567982 0.81 NPC1 (0.44) NPC1RAB9ARECQLKMT2AMEN1
SCHEMBL7568272 0.80 VCAM1 (0.45) NPC1RAB9AKMT2AMEN1KDM4C
SCHEMBL22121068 0.80 KMT2A (0.42) NPC1RAB9AKMT2AMEN1KDM4C
SCHEMBL17675607 0.80 L3MBTL1 (0.41) NPC1RAB9ARECQLKMT2AMEN1
SCHEMBL771588 0.80 KMT2A (0.40) NPC1RAB9ARECQLKMT2AMEN1
SCHEMBL21818634 0.79 KMT2A (0.51) NPC1RAB9AKMT2AMEN1KDM4C
SCHEMBL6309376 0.79 LTA4H (0.43) NPC1RAB9ARECQLKMT2AMEN1
SCHEMBL7567756 0.78 HPGD (0.42) NPC1RAB9AKMT2AMEN1MAPT
SCHEMBL7566659 0.77 ALDH1A1 (0.33) NPC1RAB9AKMT2AMEN1MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0799206-B1 ARYL- AND HETARYL-SULFONAMIDE DERIVATIVES, THEIR PREPARATION AND THEIR USE AS ENDOTHELIN ANTAGONISTS HOFFMANN LA ROCHE (CH) 2002-09-11 EP disclosed
US-6133442-A FOR THE TREATMENT OF DISORDERS WHICH ARE ASSOCIATED WITH ENDOTHELIN ACTIVITIES, ESPECIALLY CIRCULATORY DISORDERS SUCH AS HYPERTENSION, ISCHAEMIA, VASOSPASMS AND ANGINA PECTORIS HOFFMANN-LA ROCHE INC. (US) 2000-10-17 US disclosed
US-5962682-A Aryl- and hetaryl-sulfonamide derivatives, their preparation and their use as endothelin antagonists HOFFMANN-LA ROCHE INC. (US) 1999-10-05 US disclosed
EP-0799206-A1 ARYL- AND HETARYL-SULFONAMIDE DERIVATIVES, THEIR PREPARATION AND THEIR USE AS ENDOTHELIN ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 1997-10-08 EP disclosed
WO-1996019455-A1 ARYL- AND HETARYL-SULFONAMIDE DERIVATIVES, THEIR PREPARATION AND THEIR USE AS ENDOTHELIN ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 1996-06-27 WO disclosed