SCHEMBL4404545

SCHEMBL4404545

COc1ccc2c(COc3cccc4[nH]c(OC(=O)NC5CCN(C[C@H](C)N6CC[C@H](O)[C@@H](C)C6)CC5)cc34)coc2c1

nearest known ligand 0.39

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MAOB P27338 2/20 0.39
ALDH1A1 P00352 4/20 0.36
MCHR1 Q99705 5/20 0.36
KCNH2 Q12809 3/20 0.35
LTA4H P09960 3/20 0.34
SLC2A1 P11166 1/20 0.34
CXCR3 P49682 1/20 0.34
ADRB2 P07550 1/20 0.34
ADRB1 P08588 1/20 0.34
ADRB3 P13945 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.33
ACHE P22303 1/20 0.33
KMT2A Q03164 2/20 0.33
MEN1 O00255 1/20 0.32
LMNA P02545 1/20 0.32
GAA P10253 1/20 0.32

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
SCHEMBL4409298 0.93 MCHR1 (0.35) MCHR1KCNH2
SCHEMBL4394210 0.92 MCHR1 (0.34) MAOBALDH1A1MCHR1KCNH2SLC2A1
SCHEMBL4396436 0.92 DRD2 (0.33) MAOBADRB2ADRB1ADRB3ACHE
SCHEMBL4399337 0.92 MAOB (0.41) MAOBALDH1A1MCHR1KCNH2LTA4H
SCHEMBL4398647 0.91 KDM4E (0.33) MAOBALDH1A1MCHR1ADRB2ADRB1
Hydrochloric Acid SCHEMBL4412704 0.90 HTR1A (0.31)
SCHEMBL914530 0.90 MAOB (0.41) MAOBALDH1A1MCHR1KCNH2LTA4H
SCHEMBL4410335 0.90 MCHR1 (0.33) ALDH1A1MCHR1SLC2A1ADRB2ADRB1
SCHEMBL4396633 0.89 SOS1 (0.34) MAOBMCHR1KCNH2ADRB2ADRB1
Hydrochloric Acid SCHEMBL4541892 0.88 SOS1 (0.33) MAOBALDH1A1MCHR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1720859-B1 CHEMOKINE RECEPTOR ANTAGONISTS NOVARTIS AG (CH) 2009-12-23 EP claimed