SCHEMBL6576890

SCHEMBL6576890

CCOC(=O)C(C#N)C1(c2ccc3ccccc3c2)CCN(Cc2ccccc2)CC1

nearest known ligand 0.47

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 5/20 0.47
KDM4E B2RXH2 3/20 0.47
L3MBTL1 Q9Y468 1/20 0.46
MEN1 O00255 4/20 0.45
OPRM1 P35372 1/20 0.45
OPRL1 P41146 2/20 0.45
CYP2D6 P10635 2/20 0.45
CYP2C9 P11712 2/20 0.45
CYP2C19 P33261 2/20 0.45
CYP3A4 P08684 1/20 0.45
POLB P06746 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
NPC1 O15118 2/20 0.43
RAB9A P51151 1/20 0.43
LMNA P02545 1/20 0.43
CYP1A2 P05177 1/20 0.42
HBB P68871 1/20 0.42
ALDH1A1 P00352 2/20 0.42
SMN1; SMN2 Q16637 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
SCHEMBL6576954 0.87 KMT2A (0.47) KMT2AKDM4EL3MBTL1MEN1OPRM1
SCHEMBL3525887 0.83 OPRL1 (0.48) KMT2AKDM4EL3MBTL1MEN1OPRM1
SCHEMBL13818190 0.79 CYP3A4 (0.55) KMT2AKDM4EL3MBTL1MEN1OPRM1
SCHEMBL6579919 0.77 KMT2A (0.52) KMT2AKDM4EL3MBTL1MEN1OPRM1
SCHEMBL6264708 0.75 OPRM1 (0.43) KMT2AMEN1OPRM1SMN1; SMN2
SCHEMBL29284610 0.74 KMT2A (0.47) KMT2AKDM4EL3MBTL1MEN1CYP2D6
SCHEMBL16862203 0.74 KMT2A (0.46) KMT2AKDM4EL3MBTL1MEN1CYP2D6
SCHEMBL5246737 0.74 OPRM1 (0.34) KMT2AKDM4EL3MBTL1MEN1OPRM1
SCHEMBL19357459 0.73 SMN1; SMN2 (0.45) KMT2AL3MBTL1MEN1OPRM1CYP2D6
SCHEMBL625405 0.73 SMN1; SMN2 (0.45) KMT2AL3MBTL1MEN1OPRM1CYP2D6

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-0994876-B1 QUATERNARY AMMONIUM COMPOUNDS AS TACHYKININ ANTAGONISTS PFIZER LTD (GB) 2004-09-08 EP disclosed
US-6380396-B1 CHEMICAL INTERMEDIATES FOR ANTIINFLAMMATORY AGENTS PFIZER INC. 2002-04-30 US disclosed
US-6207678-B1 USED FOR TREATING INFLAMMATORY DISEASE SUCH AS ARTHRITIS, PSORIASIS, ASTHMA OR INFLAMMATORY BOWEL DISEASE, CENTRAL NERVOUS SYSTEM DISORDER SUCH AS ANXIETY, DEPRESSION, DEMENTIA OR PSYCHOSIS, GASTROINTESTINAL DISORDERS PFIZER INC 2001-03-27 US disclosed
EP-0994876-A1 QUATERNARY AMMONIUM COMPOUNDS AS TACHYKININ ANTAGONISTS Pfizer Limited (GB) 2000-04-26 EP disclosed
WO-1998057972-A1 QUATERNARY AMMONIUM COMPOUNDS AS TACHYKININ ANTAGONISTS PFIZER LIMITED (GB) 1998-12-23 WO disclosed