SCHEMBL4306424

SCHEMBL4306424

O=c1oc2cc(N3CCCCC3)ccc2cc1-c1cc[n+](Cc2ccccc2)cc1

nearest known ligand 0.51

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CHKA P35790 13/20 0.51
BCHE P06276 2/20 0.46
ACHE P22303 2/20 0.46
ALDH1A1 P00352 2/20 0.43
NPC1 O15118 2/20 0.43
MIF P14174 1/20 0.43
USP2 O75604 1/20 0.43
MAPT P10636 1/20 0.43
HPGD P15428 1/20 0.43
MAPK1 P28482 1/20 0.43
HKDC1 Q2TB90 1/20 0.43
RAB9A P51151 2/20 0.41
KDM4E B2RXH2 1/20 0.41
MAOB P27338 1/20 0.41
SLC16A3 O15427 1/20 0.40

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
SCHEMBL4309353 0.99 CHKA (0.52) CHKABCHEACHEALDH1A1NPC1
SCHEMBL4305774 0.91 SLC16A3 (0.52) CHKAACHEALDH1A1NPC1MIF
Bromide SCHEMBL4303924 0.90 SLC16A3 (0.51) CHKABCHEACHEALDH1A1NPC1
SCHEMBL4305955 0.85 ALDH1A1 (0.43) ALDH1A1NPC1MIFUSP2MAPT
Sulfuric Acid SCHEMBL4301560 0.85 SLC16A3 (0.48) CHKAALDH1A1NPC1MIFUSP2
SCHEMBL4301984 0.84 ALDH1A1 (0.44) ALDH1A1NPC1MIFUSP2MAPT
SCHEMBL4313080 0.82 ALDH1A1 (0.39) ALDH1A1NPC1MIFUSP2MAPT
SCHEMBL4301388 0.82 ALDH1A1 (0.43) ACHEALDH1A1NPC1MIFUSP2
SCHEMBL4303945 0.81 ALDH1A1 (0.40) ALDH1A1NPC1MIFUSP2MAPT
SCHEMBL4301409 0.81 SLC16A3 (0.42) CHKAALDH1A1MIFUSP2MAPT

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
WO-2009124800-A1 CATIONIC DIRECT DYES AND AGENTS FOR DYEING FIBERS CONTAINING KERATIN HENKEL AG & CO. KGAA (DE) 2009-10-15 WO claimed
WO-2009124800-A1 CATIONIC DIRECT DYES AND AGENTS FOR DYEING FIBERS CONTAINING KERATIN HENKEL AG & CO. KGAA (DE) 2009-10-15 WO disclosed
WO-2009124800-A1 CATIONIC DIRECT DYES AND AGENTS FOR DYEING FIBERS CONTAINING KERATIN HENKEL AG & CO. KGAA (DE) 2009-10-15 WO disclosed