SCHEMBL8799847

SCHEMBL8799847

CCC(CCO)Nc1ccc(NCCO)c([N+](=O)[O-])c1

nearest known ligand 0.50

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.50
TSHR P16473 1/20 0.50
TDP1 Q9NUW8 1/20 0.50
HCAR3 P49019 6/20 0.47
PKM P14618 3/20 0.46
MAPT P10636 7/20 0.43
RAB9A P51151 3/20 0.43
POLB P06746 2/20 0.42
LMNA P02545 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
GALR3 O60755 1/20 0.42
NPC1 O15118 1/20 0.42
CRHBP P24387 1/20 0.42
CRHR2 Q13324 1/20 0.42
KAT2B Q92831 2/20 0.41
KMT2A Q03164 2/20 0.41

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 SCHEMBL8645115 0.92 HCAR3 (0.46) ALDH1A1TSHRTDP1HCAR3PKM
SCHEMBL2849044 0.92 ALDH1A1 (0.51) ALDH1A1TSHRTDP1HCAR3PKM
Hydrochloric Acid SCHEMBL6142109 0.91 ALDH1A1 (0.50) ALDH1A1TSHRTDP1HCAR3PKM
SCHEMBL3908874 0.90 ALDH1A1 (0.52) ALDH1A1TSHRTDP1HCAR3PKM
SCHEMBL9748805 0.81 ALDH1A1 (0.58) ALDH1A1TSHRTDP1HCAR3PKM
SCHEMBL8641030 0.81 HCAR3 (0.49) ALDH1A1TSHRTDP1HCAR3PKM
SCHEMBL127370 0.80 ALDH1A1 (0.68) ALDH1A1TSHRTDP1HCAR3PKM
SCHEMBL29392416 0.80 ALDH1A1 (0.68) ALDH1A1TSHRTDP1HCAR3PKM
Hydrochloric Acid SCHEMBL8641202 0.80 HCAR3 (0.48) ALDH1A1TSHRTDP1HCAR3PKM
SCHEMBL19666254 0.80 ALDH1A1 (0.54) ALDH1A1TSHRTDP1HCAR3PKM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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