SCHEMBL8799187

SCHEMBL8799187

CCCCN(CCO)c1ccc(NCCO)c([N+](=O)[O-])c1

nearest known ligand 0.84

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.84
TSHR P16473 1/20 0.84
TDP1 Q9NUW8 1/20 0.84
HCAR3 P49019 3/20 0.51
MAPT P10636 5/20 0.48
PKM P14618 3/20 0.48
POLB P06746 1/20 0.48
SMN1; SMN2 Q16637 2/20 0.46
NPSR1 Q6W5P4 1/20 0.44
RAB9A P51151 2/20 0.44
NPC1 O15118 1/20 0.44
CRHBP P24387 1/20 0.44
CRHR2 Q13324 1/20 0.44
SLC2A1 P11166 2/20 0.43
LMNA P02545 1/20 0.43
MAPK1 P28482 1/20 0.43
KAT2B Q92831 3/20 0.43
PRSS1 P07477 1/20 0.42
KDM4E B2RXH2 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
Hydrochloric Acid SCHEMBL8975103 0.99 ALDH1A1 (0.82) ALDH1A1TSHRTDP1HCAR3MAPT
SCHEMBL8799830 0.93 ALDH1A1 (0.88) ALDH1A1TSHRTDP1HCAR3MAPT
Hydrochloric Acid SCHEMBL8974864 0.92 ALDH1A1 (0.86) ALDH1A1TSHRTDP1HCAR3MAPT
SCHEMBL29829407 0.92 ALDH1A1 (1.00) ALDH1A1TSHRTDP1HCAR3MAPT
SCHEMBL109266 0.92 ALDH1A1 (1.00) ALDH1A1TSHRTDP1HCAR3MAPT
SCHEMBL210589 0.89 ALDH1A1 (0.85) ALDH1A1TSHRTDP1HCAR3MAPT
SCHEMBL8647818 0.89 ALDH1A1 (0.85) ALDH1A1TSHRTDP1HCAR3MAPT
SCHEMBL8654774 0.88 ALDH1A1 (0.76) ALDH1A1TSHRTDP1HCAR3MAPT
Hydrochloric Acid SCHEMBL30100543 0.88 ALDH1A1 (0.83) ALDH1A1TSHRTDP1HCAR3MAPT
Hydrochloric Acid SCHEMBL454521 0.88 ALDH1A1 (0.83) ALDH1A1TSHRTDP1HCAR3MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0777659-A1 MORPHOLINE DERIVATIVES AND THEIR USE AS THERAPEUTIC AGENTS MERCK SHARP & DOHME LTD. (GB) 1997-06-11 EP claimed
US-5516942-A DIRECT DYES FOR HAIR FOR YELLOW OR PURPLE L'OREAL (FR) 1996-05-14 US claimed
WO-1996005181-A1 MORPHOLINE DERIVATIVES AND THEIR USE AS THERAPEUTIC AGENTS MERCK SHARP & DOHME LIMITED (GB) 1996-02-22 WO claimed
EP-0646109-B1 NOVEL HYDROXYETHYLATED 2-NITRO-P-PHENYLENEDIAMINES AND USE THEREOF FOR DYEING KERATIN FIBRES OREAL (FR) 1997-09-03 EP disclosed
US-5516942-A DIRECT DYES FOR HAIR FOR YELLOW OR PURPLE L'OREAL (FR) 1996-05-14 US disclosed
EP-0646109-A1 NOVEL HYDROXYETHYLATED 2-NITRO-P-PHENYLENEDIAMINES AND USE THEREOF FOR DYEING KERATIN FIBRES. OREAL (FR) 1995-04-05 EP disclosed
WO-1994000415-A1 NOVEL HYDROXYETHYLATED 2-NITRO-P-PHENYLENEDIAMINES AND USE THEREOF FOR DYEING KERATIN FIBRES L'OREAL (FR) 1994-01-06 WO disclosed