SCHEMBL9689630

SCHEMBL9689630

CCCN(CCC)CCc1ccc(OC)c([N+](=O)[O-])c1[N+](=O)[O-]

nearest known ligand 0.43

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.40
POLB P06746 1/20 0.40
CTDSP1 Q9GZU7 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
SIGMAR1 Q99720 2/20 0.40
EBP Q15125 1/20 0.40
TMEM97 Q5BJF2 1/20 0.40
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39

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
SCHEMBL9688631 0.84 POLB (0.43) KDM4EPOLBCTDSP1TDP1L3MBTL1
SCHEMBL7292776 0.75 HTR1A (0.46) KDM4ETDP1SIGMAR1
Hydrochloric Acid SCHEMBL10347630 0.74 SMN1; SMN2 (0.62) SIGMAR1EBPTMEM97
SCHEMBL1179747 0.74 TDP1 (0.62) KDM4EPOLBCTDSP1TDP1L3MBTL1
SCHEMBL29396391 0.74 TDP1 (0.62) KDM4EPOLBCTDSP1TDP1L3MBTL1
SCHEMBL9688926 0.73 HTR1A (0.46) SIGMAR1EBPTMEM97
SCHEMBL13181024 0.71 ALDH1A1 (0.47) KDM4EPOLBCTDSP1TDP1L3MBTL1
SCHEMBL10753475 0.71 AOC3 (0.51) SIGMAR1EBPTMEM97
SCHEMBL10959824 0.71 AOC3 (0.48) SIGMAR1EBPTMEM97
SCHEMBL10347652 0.70 SIGMAR1 (0.39) SIGMAR1EBPTMEM97

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-0189473-B1 NEW DOPAMINE DERIVATIVES, PROCESS FOR THEIR PRODUCTION, AND THEIR USE AS MEDICINAL PRODUCTS SCHERING AKTIENGESELLSCHAFT (DE) 1992-05-27 EP disclosed
US-4958026-A HYPOTENSIVE AGENTS SCHERING AKTIENGESLLSCHAFT (DE) 1990-09-18 US disclosed
EP-0189473-A1 NEW DOPAMINE DERIVATIVES, PROCESS FOR THEIR PRODUCTION, AND THEIR USE AS MEDICINAL PRODUCTS. SCHERING AG (DE) 1986-08-06 EP disclosed
WO-1986001204-A1 NEW DOPAMINE DERIVATIVES, PROCESS FOR THEIR PRODUCTION, AND THEIR USE AS MEDICINAL PRODUCTS SCHERING AKTIENGESELLSCHAFT (DE) 1986-02-27 WO disclosed