SCHEMBL7004971

SCHEMBL7004971

O=C(OC(=O)[C@@H](c1ccccc1)c1nc([N+](=O)[O-])c[nH]1)C1CCCN1

nearest known ligand 0.38

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ELANE P08246 1/20 0.38
CYP3A4 P08684 2/20 0.37
CYP2D6 P10635 2/20 0.37
CYP1A2 P05177 1/20 0.37
CYP2C19 P33261 1/20 0.37
TSHR P16473 2/20 0.34
CYP2C9 P11712 1/20 0.34
SLC6A3 Q01959 9/20 0.33
SLC6A2 P23975 6/20 0.33
SLC6A4 P31645 4/20 0.33
DHFR P00374 1/20 0.33
ALDH1A1 P00352 1/20 0.33
LMNA P02545 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
CTSC P53634 1/20 0.31

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
SCHEMBL7144007 0.84 ELANE (0.40) ELANECYP3A4CYP2D6CYP1A2CYP2C19
SCHEMBL5860179 0.75 MEN1 (0.39) ELANECYP2D6CYP1A2ALDH1A1TDP1
SCHEMBL5511534 0.75 ALDH1A1 (0.40) CYP3A4CYP2D6CYP1A2CYP2C19TSHR
SCHEMBL5860590 0.72 KDM4E (0.39) CYP2D6CYP2C19TSHRCYP2C9ALDH1A1
SCHEMBL5861592 0.71 AGTR2 (0.43) ALDH1A1
SCHEMBL28018313 0.70 CYP3A4 (0.42) ELANECYP3A4CYP2D6CYP1A2CYP2C19
SCHEMBL28018881 0.69 CYP3A4 (0.41) ELANECYP3A4CYP2D6CYP1A2CYP2C19
SCHEMBL11544340 0.68 CYP3A4 (0.44) ELANECYP3A4CYP2D6CYP1A2CYP2C19
SCHEMBL11406016 0.67 CYP3A4 (0.46) ELANECYP3A4CYP2D6CYP1A2CYP2C19
SCHEMBL19896347 0.66 CYP3A4 (0.52) CYP3A4CYP2D6CYP1A2CYP2C19TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1112071-A4 GROWTH HORMONE SECRETAGOGUES LILLY CO ELI (US) 2003-03-19 EP disclosed
EP-1112071-A1 GROWTH HORMONE SECRETAGOGUES Eli Lilly & Company (US) 2001-07-04 EP disclosed
WO-2000010565-A1 GROWTH HORMONE SECRETAGOGUES ELI LILLY AND COMPANY (US) 2000-03-02 WO disclosed
WO-1999008699-A1 GROWTH HORMONE SECRETAGOGUES ELI LILLY AND COMPANY (US) 1999-02-25 WO disclosed
WO-1999008697-A1 TREATMENT OF CONGESTIVE HEART FAILURE WITH GROWTH HORMONE SECRETAGOGUES ELI LILLY AND COMPANY (US) 1999-02-25 WO disclosed